[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate

C11H15N8O8P — CID 137282428

IUPAC[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C11H15N8O8P/c1-25-11(2-26-28(22,23)24)6(20)4(17-18-13)9(27-11)19-3-14-5-7(19)15-10(12)16-8(5)21/h3-4,6,9,20H,2H2,1H3,(H2,22,23,24)(H3,12,15,16,21)/t4-,6-,9+,11+/m0/s1
InChIKeyATWQOJXJGRUCJV-RYNVUYHKSA-N
MW418.26 g/mol
LogP-1.28
Rot. Bonds6

About [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137282428) has the molecular formula C11H15N8O8P and a molecular weight of 418.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137282428
Molecular FormulaC11H15N8O8P
Molecular Weight418.26 g/mol
Exact Mass418.08
IUPAC Name[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCO[C@]1(COP(=O)(O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C11H15N8O8P/c1-25-11(2-26-28(22,23)24)6(20)4(17-18-13)9(27-11)19-3-14-5-7(19)15-10(12)16-8(5)21/h3-4,6,9,20H,2H2,1H3,(H2,22,23,24)(H3,12,15,16,21)/t4-,6-,9+,11+/m0/s1
InChIKeyATWQOJXJGRUCJV-RYNVUYHKSA-N
XLogP-1.28
TPSA243.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.26
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136626135
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323089
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(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
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676719
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
CID 135887834
CID 135887834
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454105
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
CID 137179828
CID 137179828

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137282428) is [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate is CO[C@]1(COP(=O)(O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ATWQOJXJGRUCJV-RYNVUYHKSA-N. The full InChI is InChI=1S/C11H15N8O8P/c1-25-11(2-26-28(22,23)24)6(20)4(17-18-13)9(27-11)19-3-14-5-7(19)15-10(12)16-8(5)21/h3-4,6,9,20H,2H2,1H3,(H2,22,23,24)(H3,12,15,16,21)/t4-,6-,9+,11+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 418.26 g/mol, XLogP of -1.28, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-2-methoxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137282428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).