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

C16H25N5O11 — CID 155167010

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H13N5O5.C6H12O6/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;7-1-3(9)5(11)6(12)4(10)2-8/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1,3-6,8-12H,2H2/t3-,5-,6-,9-;3-,4-,5-,6-/m11/s1
InChIKeyKWFFHPKMUMYSEN-SDPTUDRUSA-N
MW463.40 g/mol
LogP-6.07
Rot. Bonds7

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

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 155167010) has the molecular formula C16H25N5O11 and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID155167010
Molecular FormulaC16H25N5O11
Molecular Weight463.40 g/mol
Exact Mass463.16
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H13N5O5.C6H12O6/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;7-1-3(9)5(11)6(12)4(10)2-8/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1,3-6,8-12H,2H2/t3-,5-,6-,9-;3-,4-,5-,6-/m11/s1
InChIKeyKWFFHPKMUMYSEN-SDPTUDRUSA-N
XLogP-6.07
TPSA277.73 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.40
LogP ≤ 5-6.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal
CID 175079167
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;2,3,4,5-tetrahydroxypentanal
CID 174473010
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174475387
(2R,3S,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbaldehyde
CID 137148772
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal
CID 159614061
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 155167010) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is KWFFHPKMUMYSEN-SDPTUDRUSA-N. The full InChI is InChI=1S/C10H13N5O5.C6H12O6/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;7-1-3(9)5(11)6(12)4(10)2-8/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1,3-6,8-12H,2H2/t3-,5-,6-,9-;3-,4-,5-,6-/m11/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 463.40 g/mol, XLogP of -6.07, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 155167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).