[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate

C10H11N4O8P — CID 163819141

IUPAC[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1OC(COP(=O)(O)O)=C(O)C1O
InChIInChI=1S/C10H11N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-3,7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t7?,10-/m1/s1
InChIKeyNTXAXZOCYGFDQQ-OMNKOJBGSA-N
MW346.19 g/mol
LogP-1.11
Rot. Bonds4

About [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate

[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate (PubChem CID 163819141) has the molecular formula C10H11N4O8P and a molecular weight of 346.19 g/mol. Its IUPAC name is [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate
PubChem CID163819141
Molecular FormulaC10H11N4O8P
Molecular Weight346.19 g/mol
Exact Mass346.03
IUPAC Name[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1OC(COP(=O)(O)O)=C(O)C1O
InChIInChI=1S/C10H11N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-3,7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t7?,10-/m1/s1
InChIKeyNTXAXZOCYGFDQQ-OMNKOJBGSA-N
XLogP-1.11
TPSA180.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
[4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 137092605
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135508836
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 135598563
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 137108384

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate (CID 163819141) is [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1ncn2[C@@H]1OC(COP(=O)(O)O)=C(O)C1O.
What is the InChIKey of [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate?
The InChIKey is NTXAXZOCYGFDQQ-OMNKOJBGSA-N. The full InChI is InChI=1S/C10H11N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-3,7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t7?,10-/m1/s1.
What are the key properties of [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate?
[(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate has a molecular weight of 346.19 g/mol, XLogP of -1.11, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,4-dihydroxy-2-(6-oxo-1H-purin-9-yl)-2,3-dihydrofuran-5-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163819141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).