[(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

C22H30N5O8P — CID 59089352

IUPAC[(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
SMILESCOC[C@H]1O[C@@H](n2cc3c(nc2=O)Cc2c(cccc2OCCN=C(N)N)C3)CC1OP(=O)(O)OC
InChIInChI=1S/C22H30N5O8P/c1-31-12-19-18(35-36(29,30)32-2)10-20(34-19)27-11-14-8-13-4-3-5-17(33-7-6-25-21(23)24)15(13)9-16(14)26-22(27)28/h3-5,11,18-20H,6-10,12H2,1-2H3,(H,29,30)(H4,23,24,25)/t18?,19-,20-/m1/s1
InChIKeyBZLBAQALAXKIQR-FXJNCMGBSA-N
MW523.48 g/mol
LogP0.46
Rot. Bonds10

About [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate

[(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 59089352) has the molecular formula C22H30N5O8P and a molecular weight of 523.48 g/mol. Its IUPAC name is [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
PubChem CID59089352
Molecular FormulaC22H30N5O8P
Molecular Weight523.48 g/mol
Exact Mass523.18
IUPAC Name[(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
SMILESCOC[C@H]1O[C@@H](n2cc3c(nc2=O)Cc2c(cccc2OCCN=C(N)N)C3)CC1OP(=O)(O)OC
InChIInChI=1S/C22H30N5O8P/c1-31-12-19-18(35-36(29,30)32-2)10-20(34-19)27-11-14-8-13-4-3-5-17(33-7-6-25-21(23)24)15(13)9-16(14)26-22(27)28/h3-5,11,18-20H,6-10,12H2,1-2H3,(H,29,30)(H4,23,24,25)/t18?,19-,20-/m1/s1
InChIKeyBZLBAQALAXKIQR-FXJNCMGBSA-N
XLogP0.46
TPSA182.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate
CID 58104968
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 153458803
[(2R,5R)-2-(methoxymethyl)-5-(4-methylbenzimidazol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid
CID 58427794
4-amino-5-hydroxy-1-[5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one;methane;yttrium
CID 158627234
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643
[(2R,3R)-2-[[hydroxy-[(2R,3R,5R)-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] methyl hydrogen phosphate
CID 160690074
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 136630273
[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
[(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-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
[(2R,3S,5R)-5-(4-amino-5-methylselanyl-2-oxopyrimidin-1-yl)-2-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
CID 139213183

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 59089352) is [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COC[C@H]1O[C@@H](n2cc3c(nc2=O)Cc2c(cccc2OCCN=C(N)N)C3)CC1OP(=O)(O)OC.
What is the InChIKey of [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is BZLBAQALAXKIQR-FXJNCMGBSA-N. The full InChI is InChI=1S/C22H30N5O8P/c1-31-12-19-18(35-36(29,30)32-2)10-20(34-19)27-11-14-8-13-4-3-5-17(33-7-6-25-21(23)24)15(13)9-16(14)26-22(27)28/h3-5,11,18-20H,6-10,12H2,1-2H3,(H,29,30)(H4,23,24,25)/t18?,19-,20-/m1/s1.
What are the key properties of [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate?
[(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 523.48 g/mol, XLogP of 0.46, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-5,10-dihydrobenzo[g]quinazolin-3-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 59089352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).