[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate

C14H23N6O7P — CID 90079247

IUPAC[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate
SMILESCC(O)[C@@H](O)[C@@H](COP(=O)(O)O)OCn1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C14H23N6O7P/c1-7(21)11(22)9(4-27-28(23,24)25)26-6-20-5-16-10-12(17-8-2-3-8)18-14(15)19-13(10)20/h5,7-9,11,21-22H,2-4,6H2,1H3,(H2,23,24,25)(H3,15,17,18,19)/t7?,9-,11-/m1/s1
InChIKeyUDMLRZWMBNGWNY-MOBVGWBASA-N
MW418.35 g/mol
LogP-0.82
Rot. Bonds10

About [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate

[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate (PubChem CID 90079247) has the molecular formula C14H23N6O7P and a molecular weight of 418.35 g/mol. Its IUPAC name is [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate
PubChem CID90079247
Molecular FormulaC14H23N6O7P
Molecular Weight418.35 g/mol
Exact Mass418.14
IUPAC Name[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate
SMILESCC(O)[C@@H](O)[C@@H](COP(=O)(O)O)OCn1cnc2c(NC3CC3)nc(N)nc21
InChIInChI=1S/C14H23N6O7P/c1-7(21)11(22)9(4-27-28(23,24)25)26-6-20-5-16-10-12(17-8-2-3-8)18-14(15)19-13(10)20/h5,7-9,11,21-22H,2-4,6H2,1H3,(H2,23,24,25)(H3,15,17,18,19)/t7?,9-,11-/m1/s1
InChIKeyUDMLRZWMBNGWNY-MOBVGWBASA-N
XLogP-0.82
TPSA198.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.35
LogP ≤ 5-0.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate (CID 90079247) is [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate is CC(O)[C@@H](O)[C@@H](COP(=O)(O)O)OCn1cnc2c(NC3CC3)nc(N)nc21.
What is the InChIKey of [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate?
The InChIKey is UDMLRZWMBNGWNY-MOBVGWBASA-N. The full InChI is InChI=1S/C14H23N6O7P/c1-7(21)11(22)9(4-27-28(23,24)25)26-6-20-5-16-10-12(17-8-2-3-8)18-14(15)19-13(10)20/h5,7-9,11,21-22H,2-4,6H2,1H3,(H2,23,24,25)(H3,15,17,18,19)/t7?,9-,11-/m1/s1.
What are the key properties of [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate?
[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate has a molecular weight of 418.35 g/mol, XLogP of -0.82, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 90079247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).