[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid

C11H14N5O5P — CID 22211347

IUPAC[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
SMILESNc1ncnc2c1ncn2C1CC=C(P(=O)(O)O)OC1CO
InChIInChI=1S/C11H14N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)6-1-2-8(22(18,19)20)21-7(6)3-17/h2,4-7,17H,1,3H2,(H2,12,13,14)(H2,18,19,20)
InChIKeyNZNVUYLNGGBIAL-UHFFFAOYSA-N
MW327.24 g/mol
LogP-0.25
Rot. Bonds3

About [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid

[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid (PubChem CID 22211347) has the molecular formula C11H14N5O5P and a molecular weight of 327.24 g/mol. Its IUPAC name is [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
PubChem CID22211347
Molecular FormulaC11H14N5O5P
Molecular Weight327.24 g/mol
Exact Mass327.07
IUPAC Name[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
SMILESNc1ncnc2c1ncn2C1CC=C(P(=O)(O)O)OC1CO
InChIInChI=1S/C11H14N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)6-1-2-8(22(18,19)20)21-7(6)3-17/h2,4-7,17H,1,3H2,(H2,12,13,14)(H2,18,19,20)
InChIKeyNZNVUYLNGGBIAL-UHFFFAOYSA-N
XLogP-0.25
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,4R,5R)-4-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 101351656
(2R,3R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 11425245
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 10660443
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075

Frequently Asked Questions

What is the IUPAC name of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
The IUPAC name of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid (CID 22211347) is [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid.
What is the SMILES notation for [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
The canonical SMILES for [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid is Nc1ncnc2c1ncn2C1CC=C(P(=O)(O)O)OC1CO.
What is the InChIKey of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
The InChIKey is NZNVUYLNGGBIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)6-1-2-8(22(18,19)20)21-7(6)3-17/h2,4-7,17H,1,3H2,(H2,12,13,14)(H2,18,19,20).
What are the key properties of [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid has a molecular weight of 327.24 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid is sourced from PubChem (CID 22211347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).