2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one

C14H16N10O4 — CID 136669333

IUPAC2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H](O)CC[C@H](O)n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C14H16N10O4/c15-13-19-9-7(11(27)21-13)17-3-23(9)5(25)1-2-6(26)24-4-18-8-10(24)20-14(16)22-12(8)28/h3-6,25-26H,1-2H2,(H3,15,19,21,27)(H3,16,20,22,28)/t5-,6-/m0/s1
InChIKeyZWWGSYMOQTURGW-WDSKDSINSA-N
MW388.35 g/mol
LogP-1.82
Rot. Bonds5

About 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one

2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one (PubChem CID 136669333) has the molecular formula C14H16N10O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
PubChem CID136669333
Molecular FormulaC14H16N10O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H](O)CC[C@H](O)n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C14H16N10O4/c15-13-19-9-7(11(27)21-13)17-3-23(9)5(25)1-2-6(26)24-4-18-8-10(24)20-14(16)22-12(8)28/h3-6,25-26H,1-2H2,(H3,15,19,21,27)(H3,16,20,22,28)/t5-,6-/m0/s1
InChIKeyZWWGSYMOQTURGW-WDSKDSINSA-N
XLogP-1.82
TPSA219.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500388.35
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
CID 137196651
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one (CID 136669333) is 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H](O)CC[C@H](O)n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one?
The InChIKey is ZWWGSYMOQTURGW-WDSKDSINSA-N. The full InChI is InChI=1S/C14H16N10O4/c15-13-19-9-7(11(27)21-13)17-3-23(9)5(25)1-2-6(26)24-4-18-8-10(24)20-14(16)22-12(8)28/h3-6,25-26H,1-2H2,(H3,15,19,21,27)(H3,16,20,22,28)/t5-,6-/m0/s1.
What are the key properties of 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one?
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one has a molecular weight of 388.35 g/mol, XLogP of -1.82, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one is sourced from PubChem (CID 136669333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).