[[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H22N3O15P3 — CID 90449120

IUPAC[[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(CCC#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/C14H22N3O15P3/c15-12(30-34(25,26)32-35(27,28)31-33(22,23)24)4-2-1-3-9-5-13(17(20)21)16(7-9)14-6-10(19)11(8-18)29-14/h5,7,10-12,14,18-19H,2,4,6,8,15H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12?,14+/m0/s1
InChIKeyBBMYAZACFFUKOH-PPSDRIHMSA-N
MW565.26 g/mol
LogP-0.20
Rot. Bonds11

About [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90449120) has the molecular formula C14H22N3O15P3 and a molecular weight of 565.26 g/mol. Its IUPAC name is [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90449120
Molecular FormulaC14H22N3O15P3
Molecular Weight565.26 g/mol
Exact Mass565.03
IUPAC Name[[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(CCC#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/C14H22N3O15P3/c15-12(30-34(25,26)32-35(27,28)31-33(22,23)24)4-2-1-3-9-5-13(17(20)21)16(7-9)14-6-10(19)11(8-18)29-14/h5,7,10-12,14,18-19H,2,4,6,8,15H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12?,14+/m0/s1
InChIKeyBBMYAZACFFUKOH-PPSDRIHMSA-N
XLogP-0.20
TPSA283.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'}

Analyze [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90449120) is [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(CCC#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-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BBMYAZACFFUKOH-PPSDRIHMSA-N. The full InChI is InChI=1S/C14H22N3O15P3/c15-12(30-34(25,26)32-35(27,28)31-33(22,23)24)4-2-1-3-9-5-13(17(20)21)16(7-9)14-6-10(19)11(8-18)29-14/h5,7,10-12,14,18-19H,2,4,6,8,15H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12?,14+/m0/s1.
What are the key properties of [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 565.26 g/mol, XLogP of -0.20, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90449120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).