[1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C18H29N4O16P3 — CID 87493407

IUPAC[1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNCC(CCCC(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H29N4O16P3/c19-9-13(36-40(31,32)38-41(33,34)37-39(28,29)30)4-1-5-16(25)20-6-2-3-12-7-17(22(26)27)21(10-12)18-8-14(24)15(11-23)35-18/h7,10,13-15,18,23-24H,1,4-6,8-9,11,19H2,(H,20,25)(H,31,32)(H,33,34)(H2,28,29,30)/t13?,14-,15+,18+/m0/s1
InChIKeyHTDCTPIVIXXPIJ-NQDXTSBESA-N
MW650.36 g/mol
LogP-0.65
Rot. Bonds15

About [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 87493407) has the molecular formula C18H29N4O16P3 and a molecular weight of 650.36 g/mol. Its IUPAC name is [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID87493407
Molecular FormulaC18H29N4O16P3
Molecular Weight650.36 g/mol
Exact Mass650.08
IUPAC Name[1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNCC(CCCC(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H29N4O16P3/c19-9-13(36-40(31,32)38-41(33,34)37-39(28,29)30)4-1-5-16(25)20-6-2-3-12-7-17(22(26)27)21(10-12)18-8-14(24)15(11-23)35-18/h7,10,13-15,18,23-24H,1,4-6,8-9,11,19H2,(H,20,25)(H,31,32)(H,33,34)(H2,28,29,30)/t13?,14-,15+,18+/m0/s1
InChIKeyHTDCTPIVIXXPIJ-NQDXTSBESA-N
XLogP-0.65
TPSA312.70 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.36
LogP ≤ 5-0.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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 [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 87493407) is [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is NCC(CCCC(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is HTDCTPIVIXXPIJ-NQDXTSBESA-N. The full InChI is InChI=1S/C18H29N4O16P3/c19-9-13(36-40(31,32)38-41(33,34)37-39(28,29)30)4-1-5-16(25)20-6-2-3-12-7-17(22(26)27)21(10-12)18-8-14(24)15(11-23)35-18/h7,10,13-15,18,23-24H,1,4-6,8-9,11,19H2,(H,20,25)(H,31,32)(H,33,34)(H2,28,29,30)/t13?,14-,15+,18+/m0/s1.
What are the key properties of [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 650.36 g/mol, XLogP of -0.65, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87493407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).