6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid

C16H22N5O11P — CID 135922976

IUPAC6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H22N5O11P/c22-8(3-1-2-4-9(23)24)18-16-19-13-10(14(27)20-16)17-6-21(13)15-12(26)11(25)7(32-15)5-31-33(28,29)30/h6-7,11-12,15,25-26H,1-5H2,(H,23,24)(H2,28,29,30)(H2,18,19,20,22,27)/t7-,11-,12-,15-/m1/s1
InChIKeyXHVNTDYADMUOEX-UHEGPQQHSA-N
MW491.35 g/mol
LogP-1.57
Rot. Bonds10

About 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid

6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid (PubChem CID 135922976) has the molecular formula C16H22N5O11P and a molecular weight of 491.35 g/mol. Its IUPAC name is 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
PubChem CID135922976
Molecular FormulaC16H22N5O11P
Molecular Weight491.35 g/mol
Exact Mass491.11
IUPAC Name6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H22N5O11P/c22-8(3-1-2-4-9(23)24)18-16-19-13-10(14(27)20-16)17-6-21(13)15-12(26)11(25)7(32-15)5-31-33(28,29)30/h6-7,11-12,15,25-26H,1-5H2,(H,23,24)(H2,28,29,30)(H2,18,19,20,22,27)/t7-,11-,12-,15-/m1/s1
InChIKeyXHVNTDYADMUOEX-UHEGPQQHSA-N
XLogP-1.57
TPSA246.42 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500491.35
LogP ≤ 5-1.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

[(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
[[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136749070
CID 135887834
CID 135887834
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 136762852
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 170196828
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137000297
[[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
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975

Frequently Asked Questions

What is the IUPAC name of 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid (CID 135922976) is 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid?
The InChIKey is XHVNTDYADMUOEX-UHEGPQQHSA-N. The full InChI is InChI=1S/C16H22N5O11P/c22-8(3-1-2-4-9(23)24)18-16-19-13-10(14(27)20-16)17-6-21(13)15-12(26)11(25)7(32-15)5-31-33(28,29)30/h6-7,11-12,15,25-26H,1-5H2,(H,23,24)(H2,28,29,30)(H2,18,19,20,22,27)/t7-,11-,12-,15-/m1/s1.
What are the key properties of 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid?
6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 491.35 g/mol, XLogP of -1.57, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 135922976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).