2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate

C15H23N7O6 — CID 139796798

IUPAC2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OCC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C15H23N7O6/c16-2-3-18-14(26)27-4-1-15(6-23)8(24)5-9(28-15)22-7-19-10-11(22)20-13(17)21-12(10)25/h7-9,23-24H,1-6,16H2,(H,18,26)(H3,17,20,21,25)/t8-,9+,15+/m0/s1
InChIKeyZUCZPIZJTWVCAM-IQMYEBEASA-N
MW397.39 g/mol
LogP-2.21
Rot. Bonds7

About 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate

2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate (PubChem CID 139796798) has the molecular formula C15H23N7O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate
PubChem CID139796798
Molecular FormulaC15H23N7O6
Molecular Weight397.39 g/mol
Exact Mass397.17
IUPAC Name2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OCC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIInChI=1S/C15H23N7O6/c16-2-3-18-14(26)27-4-1-15(6-23)8(24)5-9(28-15)22-7-19-10-11(22)20-13(17)21-12(10)25/h7-9,23-24H,1-6,16H2,(H,18,26)(H3,17,20,21,25)/t8-,9+,15+/m0/s1
InChIKeyZUCZPIZJTWVCAM-IQMYEBEASA-N
XLogP-2.21
TPSA203.63 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500397.39
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate
CID 149310253
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881927
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 137100612
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate?
The IUPAC name of 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate (CID 139796798) is 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate.
What is the SMILES notation for 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate?
The canonical SMILES for 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate is NCCNC(=O)OCC[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate?
The InChIKey is ZUCZPIZJTWVCAM-IQMYEBEASA-N. The full InChI is InChI=1S/C15H23N7O6/c16-2-3-18-14(26)27-4-1-15(6-23)8(24)5-9(28-15)22-7-19-10-11(22)20-13(17)21-12(10)25/h7-9,23-24H,1-6,16H2,(H,18,26)(H3,17,20,21,25)/t8-,9+,15+/m0/s1.
What are the key properties of 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate?
2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate has a molecular weight of 397.39 g/mol, XLogP of -2.21, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]ethyl N-(2-aminoethyl)carbamate is sourced from PubChem (CID 139796798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).