[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate

C18H19N6O12PS — CID 15957447

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)OS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N6O12PS/c19-14-11-15(21-7-20-14)24(8-22-11)17-13(26)12(25)10(34-17)6-33-37(29,30)35-18(28)36-38(31,32)23-16(27)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,25-26H,6H2,(H,23,27)(H,29,30)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
InChIKeySIZACZGUSUVJEG-CNEMSGBDSA-N
MW574.42 g/mol
LogP-1.03
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate (PubChem CID 15957447) has the molecular formula C18H19N6O12PS and a molecular weight of 574.42 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate
PubChem CID15957447
Molecular FormulaC18H19N6O12PS
Molecular Weight574.42 g/mol
Exact Mass574.05
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)OS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19N6O12PS/c19-14-11-15(21-7-20-14)24(8-22-11)17-13(26)12(25)10(34-17)6-33-37(29,30)35-18(28)36-38(31,32)23-16(27)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,25-26H,6H2,(H,23,27)(H,29,30)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
InChIKeySIZACZGUSUVJEG-CNEMSGBDSA-N
XLogP-1.03
TPSA264.61 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
CID 172640163
CID 172640163
2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-oxoethanesulfonic acid
CID 165429823
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-fluorobenzoate
CID 162371000
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 163657419
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
CID 131877550
CID 131877550
2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid
CID 130383141
sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate
CID 56846220
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 146832859
1-[(2S,3S,4R,5S)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 25157078
1-[(2R,3S,5R)-5-[[[[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 170542235

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate (CID 15957447) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)OS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate?
The InChIKey is SIZACZGUSUVJEG-CNEMSGBDSA-N. The full InChI is InChI=1S/C18H19N6O12PS/c19-14-11-15(21-7-20-14)24(8-22-11)17-13(26)12(25)10(34-17)6-33-37(29,30)35-18(28)36-38(31,32)23-16(27)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,25-26H,6H2,(H,23,27)(H,29,30)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate has a molecular weight of 574.42 g/mol, XLogP of -1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate is sourced from PubChem (CID 15957447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).