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33823-18-6 molecular structure
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(4aR,6R,7R,7aS)-6-[6-amino-8-(methylamino)-9H-purin-9-yl]-2,7-dihydroxy-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-one

ChemBase ID: 102606
Molecular Formular: C11H15N6O6P
Molecular Mass: 358.247161
Monoisotopic Mass: 358.07906886
SMILES and InChIs

SMILES:
OP1(=O)OC[C@H]2O[C@@H](n3c4ncnc(N)c4nc3NC)[C@H](O)[C@@H]2O1
Canonical SMILES:
CNc1nc2c(n1[C@@H]1O[C@H]3[C@H]([C@H]1O)OP(=O)(OC3)O)ncnc2N
InChI:
InChI=1S/C11H15N6O6P/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-6(18)7-4(22-10)2-21-24(19,20)23-7/h3-4,6-7,10,18H,2H2,1H3,(H,13,16)(H,19,20)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
InChIKey:
BSUDVADBEMYPCQ-KQYNXXCUSA-N

Cite this record

CBID:102606 http://www.chembase.cn/molecule-102606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,6R,7R,7aS)-6-[6-amino-8-(methylamino)-9H-purin-9-yl]-2,7-dihydroxy-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-one
IUPAC Traditional name
(4aR,6R,7R,7aS)-6-[6-amino-8-(methylamino)purin-9-yl]-2,7-dihydroxy-tetrahydro-4H-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-one
Synonyms
8-(METHYLAMINO)-ADENOSINE-3',5'-cyclic-MONOPHOSPHORIC ACID
CAS Number
33823-18-6
PubChem SID
162089827
PubChem CID
11858221

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02102306 external link Add to cart Please log in.
Data Source Data ID
PubChem 11858221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8356613  H Acceptors
H Donor LogD (pH = 5.5) -3.5684345 
LogD (pH = 7.4) -3.537802  Log P -3.7416048 
Molar Refractivity 79.9566 cm3 Polarizability 30.883944 Å3
Polar Surface Area 166.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

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