[(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H18N5O6P — CID 66553118

IUPAC[(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=C2NCN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2N=CN1
InChIInChI=1S/C10H18N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3,5-7,10,14,16H,1-2,4,11H2,(H,12,13)(H2,17,18,19)/t5-,6+,7+,10?/m0/s1
InChIKeyTXFZPENBFGUFFW-PLDAJOQYSA-N
MW335.26 g/mol
LogP-2.48
Rot. Bonds4

About [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 66553118) has the molecular formula C10H18N5O6P and a molecular weight of 335.26 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID66553118
Molecular FormulaC10H18N5O6P
Molecular Weight335.26 g/mol
Exact Mass335.10
IUPAC Name[(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=C2NCN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2N=CN1
InChIInChI=1S/C10H18N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3,5-7,10,14,16H,1-2,4,11H2,(H,12,13)(H2,17,18,19)/t5-,6+,7+,10?/m0/s1
InChIKeyTXFZPENBFGUFFW-PLDAJOQYSA-N
XLogP-2.48
TPSA161.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 66553118) is [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC1=C2NCN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2N=CN1.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is TXFZPENBFGUFFW-PLDAJOQYSA-N. The full InChI is InChI=1S/C10H18N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3,5-7,10,14,16H,1-2,4,11H2,(H,12,13)(H2,17,18,19)/t5-,6+,7+,10?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 335.26 g/mol, XLogP of -2.48, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-1,4,7,8-tetrahydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 66553118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).