[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate

C9H14N5O6P — CID 175123312

IUPAC[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
SMILESCC(O)C(OCOP(=O)(O)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C9H14N5O6P/c1-5(15)9(19-4-20-21(16,17)18)14-3-13-6-7(10)11-2-12-8(6)14/h2-3,5,9,15H,4H2,1H3,(H2,10,11,12)(H2,16,17,18)
InChIKeySWIFXLGBYYZHLE-UHFFFAOYSA-N
MW319.21 g/mol
LogP-0.63
Rot. Bonds6

About [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate

[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate (PubChem CID 175123312) has the molecular formula C9H14N5O6P and a molecular weight of 319.21 g/mol. Its IUPAC name is [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
PubChem CID175123312
Molecular FormulaC9H14N5O6P
Molecular Weight319.21 g/mol
Exact Mass319.07
IUPAC Name[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
SMILESCC(O)C(OCOP(=O)(O)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C9H14N5O6P/c1-5(15)9(19-4-20-21(16,17)18)14-3-13-6-7(10)11-2-12-8(6)14/h2-3,5,9,15H,4H2,1H3,(H2,10,11,12)(H2,16,17,18)
InChIKeySWIFXLGBYYZHLE-UHFFFAOYSA-N
XLogP-0.63
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 130355888
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770

Frequently Asked Questions

What is the IUPAC name of [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate?
The IUPAC name of [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate (CID 175123312) is [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate.
What is the SMILES notation for [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate?
The canonical SMILES for [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate is CC(O)C(OCOP(=O)(O)O)n1cnc2c(N)ncnc21.
What is the InChIKey of [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate?
The InChIKey is SWIFXLGBYYZHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O6P/c1-5(15)9(19-4-20-21(16,17)18)14-3-13-6-7(10)11-2-12-8(6)14/h2-3,5,9,15H,4H2,1H3,(H2,10,11,12)(H2,16,17,18).
What are the key properties of [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate?
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate has a molecular weight of 319.21 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 175123312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).