[[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane

C18H32N9O13P3 — CID 11433865

IUPAC[[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
SMILESN.N.N.N.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N5O13P3.4H3N/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(25)14(24)11(34-18)8-33-38(29,30)36-39(31,32)35-37(26,27)28;;;;/h1-5,9,11,14-15,18,24-25H,8H2,(H,29,30)(H,31,32)(H2,19,21,22)(H2,26,27,28);4*1H3/t11-,14-,15-,18-;;;;/m1..../s1
InChIKeyWZEZLTFBDDXDIH-YCLZTDOVSA-N
MW675.43 g/mol
LogP0.42
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane

[[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane (PubChem CID 11433865) has the molecular formula C18H32N9O13P3 and a molecular weight of 675.43 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
PubChem CID11433865
Molecular FormulaC18H32N9O13P3
Molecular Weight675.43 g/mol
Exact Mass675.13
IUPAC Name[[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
SMILESN.N.N.N.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N5O13P3.4H3N/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(25)14(24)11(34-18)8-33-38(29,30)36-39(31,32)35-37(26,27)28;;;;/h1-5,9,11,14-15,18,24-25H,8H2,(H,29,30)(H,31,32)(H2,19,21,22)(H2,26,27,28);4*1H3/t11-,14-,15-,18-;;;;/m1..../s1
InChIKeyWZEZLTFBDDXDIH-YCLZTDOVSA-N
XLogP0.42
TPSA419.13 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.43
LogP ≤ 50.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane (CID 11433865) is [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane is N.N.N.N.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane?
The InChIKey is WZEZLTFBDDXDIH-YCLZTDOVSA-N. The full InChI is InChI=1S/C18H20N5O13P3.4H3N/c19-16-13-17(22-12(21-16)7-6-10-4-2-1-3-5-10)23(9-20-13)18-15(25)14(24)11(34-18)8-33-38(29,30)36-39(31,32)35-37(26,27)28;;;;/h1-5,9,11,14-15,18,24-25H,8H2,(H,29,30)(H,31,32)(H2,19,21,22)(H2,26,27,28);4*1H3/t11-,14-,15-,18-;;;;/m1..../s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane?
[[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane has a molecular weight of 675.43 g/mol, XLogP of 0.42, 8 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane is sourced from PubChem (CID 11433865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).