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121288-39-9 molecular structure
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2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-1H-purine-6,8-dione

ChemBase ID: 146916
Molecular Formular: C13H17N5O6
Molecular Mass: 339.30398
Monoisotopic Mass: 339.11788329
SMILES and InChIs

SMILES:
C=CCn1c2c(=O)[nH]c(nc2n(c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N
Canonical SMILES:
C=CCn1c(=O)n(c2c1c(=O)[nH]c(n2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI:
InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
InChIKey:
VDCRFBBZFHHYGT-IOSLPCCCSA-N

Cite this record

CBID:146916 http://www.chembase.cn/molecule-146916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-1H-purine-6,8-dione
IUPAC Traditional name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-1H-purine-6,8-dione
Synonyms
7-Allyl-7,8-dihydro-8-oxoguanosine
7-烯丙基-7,8-二氢-8-羰基鸟苷
CAS Number
121288-39-9
MDL Number
MFCD00867591
PubChem SID
24873084
162241108
PubChem CID
60737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
496812 external link Add to cart Please log in.
Data Source Data ID
PubChem 60737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.062581  H Acceptors
H Donor LogD (pH = 5.5) -2.084215 
LogD (pH = 7.4) -2.0795352  Log P -2.07939 
Molar Refractivity 88.4635 cm3 Polarizability 30.286987 Å3
Polar Surface Area 160.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
227-230 °C(lit.) expand Show data source
Optical Rotation
[α]21/D -32°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C13H17N5O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 496812 external link
Packaging
50, 250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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