[[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C21H27N4O16P3 — CID 90449204

IUPAC[[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN[C@@H](Cc1cccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c1)C(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C21H27N4O16P3/c22-16(8-13-3-1-5-15(7-13)39-43(34,35)41-44(36,37)40-42(31,32)33)21(28)23-6-2-4-14-9-19(25(29)30)24(11-14)20-10-17(27)18(12-26)38-20/h1,3,5,7,9,11,16-18,20,26-27H,6,8,10,12,22H2,(H,23,28)(H,34,35)(H,36,37)(H2,31,32,33)/t16-,17-,18+,20+/m0/s1
InChIKeyPMXUJUZWLLXEIA-PNYFIKQUSA-N
MW684.38 g/mol
LogP-0.22
Rot. Bonds13

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

[[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90449204) has the molecular formula C21H27N4O16P3 and a molecular weight of 684.38 g/mol. Its IUPAC name is [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90449204
Molecular FormulaC21H27N4O16P3
Molecular Weight684.38 g/mol
Exact Mass684.06
IUPAC Name[[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN[C@@H](Cc1cccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c1)C(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C21H27N4O16P3/c22-16(8-13-3-1-5-15(7-13)39-43(34,35)41-44(36,37)40-42(31,32)33)21(28)23-6-2-4-14-9-19(25(29)30)24(11-14)20-10-17(27)18(12-26)38-20/h1,3,5,7,9,11,16-18,20,26-27H,6,8,10,12,22H2,(H,23,28)(H,34,35)(H,36,37)(H2,31,32,33)/t16-,17-,18+,20+/m0/s1
InChIKeyPMXUJUZWLLXEIA-PNYFIKQUSA-N
XLogP-0.22
TPSA312.70 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.38
LogP ≤ 5-0.22
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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Related Compounds

[[1-[[(2S)-2,6-diaminohexanoyl]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 90449308
[hydroxy-[[(3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 126698889
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 118047662
N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 140672522
N-[1,1-dichloro-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]acetamide
CID 67429381
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161393846
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-3-[(2-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 90775012
[[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161144512
[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 10233303
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 10167999

Frequently Asked Questions

What is the IUPAC name of [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90449204) is [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is N[C@@H](Cc1cccc(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c1)C(=O)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1.
What is the InChIKey of [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PMXUJUZWLLXEIA-PNYFIKQUSA-N. The full InChI is InChI=1S/C21H27N4O16P3/c22-16(8-13-3-1-5-15(7-13)39-43(34,35)41-44(36,37)40-42(31,32)33)21(28)23-6-2-4-14-9-19(25(29)30)24(11-14)20-10-17(27)18(12-26)38-20/h1,3,5,7,9,11,16-18,20,26-27H,6,8,10,12,22H2,(H,23,28)(H,34,35)(H,36,37)(H2,31,32,33)/t16-,17-,18+,20+/m0/s1.
What are the key properties of [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 684.38 g/mol, XLogP of -0.22, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(2S)-2-amino-3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-3-oxopropyl]phenoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90449204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).