[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate

C42H49N11O15P2-2 — CID 157302525

IUPAC[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate
SMILESCOCC1OC(n2cc(C#CCNC(=O)c3ccc(C=O)cc3)c(N)nc2=O)CC1OP(C)(=O)[O-].COCC1OC(n2cc(C#CCNC(=O)c3ccc(NN)nc3)c(N)nc2=O)CC1OP(C)(=O)[O-]
InChIInChI=1S/C22H25N4O8P.C20H26N7O7P/c1-32-13-18-17(34-35(2,30)31)10-19(33-18)26-11-16(20(23)25-22(26)29)4-3-9-24-21(28)15-7-5-14(12-27)6-8-15;1-32-11-15-14(34-35(2,30)31)8-17(33-15)27-10-13(18(21)25-20(27)29)4-3-7-23-19(28)12-5-6-16(26-22)24-9-12/h5-8,11-12,17-19H,9-10,13H2,1-2H3,(H,24,28)(H,30,31)(H2,23,25,29);5-6,9-10,14-15,17H,7-8,11,22H2,1-2H3,(H,23,28)(H,24,26)(H,30,31)(H2,21,25,29)/p-2
InChIKeyBCBLHVVDYOOPGS-UHFFFAOYSA-L
MW1009.86 g/mol
LogP-1.29
Rot. Bonds16

About [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate

[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate (PubChem CID 157302525) has the molecular formula C42H49N11O15P2-2 and a molecular weight of 1009.86 g/mol. Its IUPAC name is [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate.

Molecular Properties

Compound Name[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate
PubChem CID157302525
Molecular FormulaC42H49N11O15P2-2
Molecular Weight1009.86 g/mol
Exact Mass1009.29
IUPAC Name[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate
SMILESCOCC1OC(n2cc(C#CCNC(=O)c3ccc(C=O)cc3)c(N)nc2=O)CC1OP(C)(=O)[O-].COCC1OC(n2cc(C#CCNC(=O)c3ccc(NN)nc3)c(N)nc2=O)CC1OP(C)(=O)[O-]
InChIInChI=1S/C22H25N4O8P.C20H26N7O7P/c1-32-13-18-17(34-35(2,30)31)10-19(33-18)26-11-16(20(23)25-22(26)29)4-3-9-24-21(28)15-7-5-14(12-27)6-8-15;1-32-11-15-14(34-35(2,30)31)8-17(33-15)27-10-13(18(21)25-20(27)29)4-3-7-23-19(28)12-5-6-16(26-22)24-9-12/h5-8,11-12,17-19H,9-10,13H2,1-2H3,(H,24,28)(H,30,31)(H2,23,25,29);5-6,9-10,14-15,17H,7-8,11,22H2,1-2H3,(H,23,28)(H,24,26)(H,30,31)(H2,21,25,29)/p-2
InChIKeyBCBLHVVDYOOPGS-UHFFFAOYSA-L
XLogP-1.29
TPSA383.67 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.86
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate with MolForge

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Related Compounds

[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
[[(2S,5R)-5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487847
4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
CID 121487041
[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 153458803
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
4-amino-5-hydroxy-1-[5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one;methane;yttrium
CID 158627234
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-2-[(2,2,2-trifluoroacetyl)oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 121333192
N-[3-[4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 87338372
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 166559447
[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxy-tert-butylphosphinic acid
CID 170657909

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate?
The IUPAC name of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate (CID 157302525) is [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate.
What is the SMILES notation for [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate?
The canonical SMILES for [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate is COCC1OC(n2cc(C#CCNC(=O)c3ccc(C=O)cc3)c(N)nc2=O)CC1OP(C)(=O)[O-].COCC1OC(n2cc(C#CCNC(=O)c3ccc(NN)nc3)c(N)nc2=O)CC1OP(C)(=O)[O-].
What is the InChIKey of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate?
The InChIKey is BCBLHVVDYOOPGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25N4O8P.C20H26N7O7P/c1-32-13-18-17(34-35(2,30)31)10-19(33-18)26-11-16(20(23)25-22(26)29)4-3-9-24-21(28)15-7-5-14(12-27)6-8-15;1-32-11-15-14(34-35(2,30)31)8-17(33-15)27-10-13(18(21)25-20(27)29)4-3-7-23-19(28)12-5-6-16(26-22)24-9-12/h5-8,11-12,17-19H,9-10,13H2,1-2H3,(H,24,28)(H,30,31)(H2,23,25,29);5-6,9-10,14-15,17H,7-8,11,22H2,1-2H3,(H,23,28)(H,24,26)(H,30,31)(H2,21,25,29)/p-2.
What are the key properties of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate?
[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate has a molecular weight of 1009.86 g/mol, XLogP of -1.29, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate;[5-[4-amino-5-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinate is sourced from PubChem (CID 157302525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).