(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate

C10H14N5O9P — CID 174646959

IUPAC(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2OP(=O)(O)O[C@]2(O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O9P/c11-9-13-7-6(8(18)14-9)12-3-15(7)24-25(20,21)23-10(19)1-4(17)5(2-16)22-10/h3-5,16-17,19H,1-2H2,(H,20,21)(H3,11,13,14,18)/t4-,5+,10-/m0/s1
InChIKeyHDXMUHNZELROBZ-LYAQYDMKSA-N
MW379.22 g/mol
LogP-2.96
Rot. Bonds5

About (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate

(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (PubChem CID 174646959) has the molecular formula C10H14N5O9P and a molecular weight of 379.22 g/mol. Its IUPAC name is (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
PubChem CID174646959
Molecular FormulaC10H14N5O9P
Molecular Weight379.22 g/mol
Exact Mass379.05
IUPAC Name(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2OP(=O)(O)O[C@]2(O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C10H14N5O9P/c11-9-13-7-6(8(18)14-9)12-3-15(7)24-25(20,21)23-10(19)1-4(17)5(2-16)22-10/h3-5,16-17,19H,1-2H2,(H,20,21)(H3,11,13,14,18)/t4-,5+,10-/m0/s1
InChIKeyHDXMUHNZELROBZ-LYAQYDMKSA-N
XLogP-2.96
TPSA215.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500379.22
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 171421237
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137229341
2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175706701
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
[(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
Guanosine-3'-monophosphate disodium
CID 170847403
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 136967723
CID 170845327
CID 170845327
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 177435882
2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
CID 136811217

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The IUPAC name of (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (CID 174646959) is (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.
What is the SMILES notation for (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The canonical SMILES for (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is Nc1nc2c(ncn2OP(=O)(O)O[C@]2(O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The InChIKey is HDXMUHNZELROBZ-LYAQYDMKSA-N. The full InChI is InChI=1S/C10H14N5O9P/c11-9-13-7-6(8(18)14-9)12-3-15(7)24-25(20,21)23-10(19)1-4(17)5(2-16)22-10/h3-5,16-17,19H,1-2H2,(H,20,21)(H3,11,13,14,18)/t4-,5+,10-/m0/s1.
What are the key properties of (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate has a molecular weight of 379.22 g/mol, XLogP of -2.96, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is sourced from PubChem (CID 174646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).