2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one

C11H17N5O5 — CID 135422750

IUPAC2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(C2OC(CO)C(O)C2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H17N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,20)
InChIKeyZBDDPUHBOFHFRK-UHFFFAOYSA-N
MW299.29 g/mol
LogP-3.00
Rot. Bonds2

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one (PubChem CID 135422750) has the molecular formula C11H17N5O5 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
PubChem CID135422750
Molecular FormulaC11H17N5O5
Molecular Weight299.29 g/mol
Exact Mass299.12
IUPAC Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(C2OC(CO)C(O)C2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H17N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,20)
InChIKeyZBDDPUHBOFHFRK-UHFFFAOYSA-N
XLogP-3.00
TPSA148.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-3.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 136653225
2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 176659739
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
CID 18371135
[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-1-yl] dihydrogen phosphate
CID 173315402
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135403831
2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 137193180
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one
CID 154045048
[1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid
CID 137192326
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135569032

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one (CID 135422750) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one is CN1CN(C2OC(CO)C(O)C2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The InChIKey is ZBDDPUHBOFHFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,20).
What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one has a molecular weight of 299.29 g/mol, XLogP of -3.00, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one is sourced from PubChem (CID 135422750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).