4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid

C16H22N3O17P3 — CID 90449318

IUPAC4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1
InChIInChI=1S/C16H22N3O17P3/c20-11-7-15(34-12(11)9-33-38(29,30)36-39(31,32)35-37(26,27)28)18-8-10(6-14(18)19(24)25)2-1-5-17-13(21)3-4-16(22)23/h6,8,11-12,15,20H,3-5,7,9H2,(H,17,21)(H,22,23)(H,29,30)(H,31,32)(H2,26,27,28)/t11-,12+,15+/m0/s1
InChIKeyQINKLTHAECKHJS-YWPYICTPSA-N
MW621.28 g/mol
LogP-0.28
Rot. Bonds13

About 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid

4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid (PubChem CID 90449318) has the molecular formula C16H22N3O17P3 and a molecular weight of 621.28 g/mol. Its IUPAC name is 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid
PubChem CID90449318
Molecular FormulaC16H22N3O17P3
Molecular Weight621.28 g/mol
Exact Mass621.02
IUPAC Name4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1
InChIInChI=1S/C16H22N3O17P3/c20-11-7-15(34-12(11)9-33-38(29,30)36-39(31,32)35-37(26,27)28)18-8-10(6-14(18)19(24)25)2-1-5-17-13(21)3-4-16(22)23/h6,8,11-12,15,20H,3-5,7,9H2,(H,17,21)(H,22,23)(H,29,30)(H,31,32)(H2,26,27,28)/t11-,12+,15+/m0/s1
InChIKeyQINKLTHAECKHJS-YWPYICTPSA-N
XLogP-0.28
TPSA303.75 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid (CID 90449318) is 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1.
What is the InChIKey of 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid?
The InChIKey is QINKLTHAECKHJS-YWPYICTPSA-N. The full InChI is InChI=1S/C16H22N3O17P3/c20-11-7-15(34-12(11)9-33-38(29,30)36-39(31,32)35-37(26,27)28)18-8-10(6-14(18)19(24)25)2-1-5-17-13(21)3-4-16(22)23/h6,8,11-12,15,20H,3-5,7,9H2,(H,17,21)(H,22,23)(H,29,30)(H,31,32)(H2,26,27,28)/t11-,12+,15+/m0/s1.
What are the key properties of 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid?
4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid has a molecular weight of 621.28 g/mol, XLogP of -0.28, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90449318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).