[(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

C16H26N5O13P — CID 159614061

About [(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

[(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 (PubChem CID 159614061) has the molecular formula C16H26N5O13P and a molecular weight of 527.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 159614061
• Molecular Formula: C16H26N5O13P
• Molecular Weight: 527.38 g/mol
• Exact Mass: 527.13
• IUPAC Name: [(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
• SMILES: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C10H14N5O8P.C6H12O5/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);2-6,8-11H,1H3/t3-,5-,6-,9-;3-,4+,5+,6-/m10/s1
• InChIKey: MNBGSIUWGSZUCI-DKEFOWNISA-N
• XLogP: -4.92
• TPSA: 304.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=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 [(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?

The InChIKey is MNBGSIUWGSZUCI-DKEFOWNISA-N. The full InChI is InChI=1S/C10H14N5O8P.C6H12O5/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);2-6,8-11H,1H3/t3-,5-,6-,9-;3-,4+,5+,6-/m10/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 527.38 g/mol, XLogP of -4.92, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 159614061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).