2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one

C14H21N7O5 — CID 135769272

IUPAC2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
SMILESNc1nc2c(nc(N3CCNCC3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H21N7O5/c15-13-18-10-7(11(25)19-13)17-14(20-3-1-16-2-4-20)21(10)12-9(24)8(23)6(5-22)26-12/h6,8-9,12,16,22-24H,1-5H2,(H3,15,18,19,25)/t6-,8+,9+,12-/m0/s1
InChIKeyRLUMDLMWJCRUQP-YWZCALJYSA-N
MW367.37 g/mol
LogP-3.28
Rot. Bonds3

About 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one

2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one (PubChem CID 135769272) has the molecular formula C14H21N7O5 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
PubChem CID135769272
Molecular FormulaC14H21N7O5
Molecular Weight367.37 g/mol
Exact Mass367.16
IUPAC Name2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
SMILESNc1nc2c(nc(N3CCNCC3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H21N7O5/c15-13-18-10-7(11(25)19-13)17-14(20-3-1-16-2-4-20)21(10)12-9(24)8(23)6(5-22)26-12/h6,8-9,12,16,22-24H,1-5H2,(H3,15,18,19,25)/t6-,8+,9+,12-/m0/s1
InChIKeyRLUMDLMWJCRUQP-YWZCALJYSA-N
XLogP-3.28
TPSA174.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500367.37
LogP ≤ 5-3.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774228
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135420339
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774232
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 137143110
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298
2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid
CID 137036987
2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one
CID 137176532

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one (CID 135769272) is 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one is Nc1nc2c(nc(N3CCNCC3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
The InChIKey is RLUMDLMWJCRUQP-YWZCALJYSA-N. The full InChI is InChI=1S/C14H21N7O5/c15-13-18-10-7(11(25)19-13)17-14(20-3-1-16-2-4-20)21(10)12-9(24)8(23)6(5-22)26-12/h6,8-9,12,16,22-24H,1-5H2,(H3,15,18,19,25)/t6-,8+,9+,12-/m0/s1.
What are the key properties of 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one has a molecular weight of 367.37 g/mol, XLogP of -3.28, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one is sourced from PubChem (CID 135769272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).