1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

C20H22N5O7P — CID 162481982

IUPAC1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CNP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C20H22N5O7P/c21-18(28)19-22-12-25(24-19)20-17(27)16(26)15(30-20)11-23-33(29,31-13-7-3-1-4-8-13)32-14-9-5-2-6-10-14/h1-10,12,15-17,20,26-27H,11H2,(H2,21,28)(H,23,29)/t15-,16-,17-,20?/m1/s1
InChIKeyWRYNZZLXDYWOBY-GXIXOUGGSA-N
MW475.40 g/mol
LogP0.85
Rot. Bonds9

About 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 162481982) has the molecular formula C20H22N5O7P and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID162481982
Molecular FormulaC20H22N5O7P
Molecular Weight475.40 g/mol
Exact Mass475.13
IUPAC Name1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CNP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C20H22N5O7P/c21-18(28)19-22-12-25(24-19)20-17(27)16(26)15(30-20)11-23-33(29,31-13-7-3-1-4-8-13)32-14-9-5-2-6-10-14/h1-10,12,15-17,20,26-27H,11H2,(H2,21,28)(H,23,29)/t15-,16-,17-,20?/m1/s1
InChIKeyWRYNZZLXDYWOBY-GXIXOUGGSA-N
XLogP0.85
TPSA171.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(methanesulfonamidomethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481932
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 121329455
benzyl [(3S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59034330
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 57369811
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 162481982) is 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn(C2O[C@H](CNP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WRYNZZLXDYWOBY-GXIXOUGGSA-N. The full InChI is InChI=1S/C20H22N5O7P/c21-18(28)19-22-12-25(24-19)20-17(27)16(26)15(30-20)11-23-33(29,31-13-7-3-1-4-8-13)32-14-9-5-2-6-10-14/h1-10,12,15-17,20,26-27H,11H2,(H2,21,28)(H,23,29)/t15-,16-,17-,20?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 475.40 g/mol, XLogP of 0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162481982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).