[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C11H16N5O6P — CID 78302111

IUPAC[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)CC1O
InChIInChI=1S/C11H16N5O6P/c1-12-9-8-10(14-4-13-9)16(5-15-8)11-7(17)2-6(22-11)3-21-23(18,19)20/h4-7,11,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)
InChIKeyXDAJGRLYHTUJCV-UHFFFAOYSA-N
MW345.25 g/mol
LogP-0.37
Rot. Bonds5

About [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 78302111) has the molecular formula C11H16N5O6P and a molecular weight of 345.25 g/mol. Its IUPAC name is [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID78302111
Molecular FormulaC11H16N5O6P
Molecular Weight345.25 g/mol
Exact Mass345.08
IUPAC Name[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)CC1O
InChIInChI=1S/C11H16N5O6P/c1-12-9-8-10(14-4-13-9)16(5-15-8)11-7(17)2-6(22-11)3-21-23(18,19)20/h4-7,11,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)
InChIKeyXDAJGRLYHTUJCV-UHFFFAOYSA-N
XLogP-0.37
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[hydroxy-[[4-hydroxy-3-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 123772992
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074
[[(2S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122519722
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 78302111) is [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is CNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)CC1O.
What is the InChIKey of [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is XDAJGRLYHTUJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O6P/c1-12-9-8-10(14-4-13-9)16(5-15-8)11-7(17)2-6(22-11)3-21-23(18,19)20/h4-7,11,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20).
What are the key properties of [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 345.25 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 78302111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).