2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C10H14N6O4 — CID 175719934

IUPAC2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(N)O)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N6O4/c11-7(18)6-3(17)1-4(20-6)16-2-13-5-8(16)14-10(12)15-9(5)19/h2-4,6-7,17-18H,1,11H2,(H3,12,14,15,19)/t3-,4+,6-,7?/m0/s1
InChIKeyYDUDBKOLHRVGCF-DBSCUUFBSA-N
MW282.26 g/mol
LogP-2.37
Rot. Bonds2

About 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 175719934) has the molecular formula C10H14N6O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID175719934
Molecular FormulaC10H14N6O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(N)O)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N6O4/c11-7(18)6-3(17)1-4(20-6)16-2-13-5-8(16)14-10(12)15-9(5)19/h2-4,6-7,17-18H,1,11H2,(H3,12,14,15,19)/t3-,4+,6-,7?/m0/s1
InChIKeyYDUDBKOLHRVGCF-DBSCUUFBSA-N
XLogP-2.37
TPSA165.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-2.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 174812029
[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate
CID 135600342
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 175719934) is 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C(N)O)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is YDUDBKOLHRVGCF-DBSCUUFBSA-N. The full InChI is InChI=1S/C10H14N6O4/c11-7(18)6-3(17)1-4(20-6)16-2-13-5-8(16)14-10(12)15-9(5)19/h2-4,6-7,17-18H,1,11H2,(H3,12,14,15,19)/t3-,4+,6-,7?/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 282.26 g/mol, XLogP of -2.37, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 175719934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).