2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

C12H13N5O5 — CID 136622416

IUPAC2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC#COC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O5/c1-2-21-3-5-7(18)8(19)11(22-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h1,4-5,7-8,11,18-19H,3H2,(H3,13,15,16,20)/t5-,7-,8+,11-/m1/s1
InChIKeyMZGKDYXXRUFUPL-ICQCTTRCSA-N
MW307.27 g/mol
LogP-2.07
Rot. Bonds3

About 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136622416) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID136622416
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC#COC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H13N5O5/c1-2-21-3-5-7(18)8(19)11(22-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h1,4-5,7-8,11,18-19H,3H2,(H3,13,15,16,20)/t5-,7-,8+,11-/m1/s1
InChIKeyMZGKDYXXRUFUPL-ICQCTTRCSA-N
XLogP-2.07
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 135566260
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
CID 135887834
CID 135887834
3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-oxopropanoic acid
CID 135513774
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(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-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 136622416) is 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is C#COC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is MZGKDYXXRUFUPL-ICQCTTRCSA-N. The full InChI is InChI=1S/C12H13N5O5/c1-2-21-3-5-7(18)8(19)11(22-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h1,4-5,7-8,11,18-19H,3H2,(H3,13,15,16,20)/t5-,7-,8+,11-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 307.27 g/mol, XLogP of -2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136622416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).