[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate

C34H31F2N11O9S — CID 155762460

IUPAC[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)O[C@@H]2[C@H](F)[C@@H](CO)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)[C@H]1F)c1ccccc1
InChIInChI=1S/C34H31F2N11O9S/c35-21-20(12-48)55-34(47-16-42-24-28(38-14-40-30(24)47)45-32(51)18-9-5-2-6-10-18)26(21)56-57(52,53)43-11-19-25(49)22(36)33(54-19)46-15-41-23-27(37-13-39-29(23)46)44-31(50)17-7-3-1-4-8-17/h1-10,13-16,19-22,25-26,33-34,43,48-49H,11-12H2,(H,37,39,44,50)(H,38,40,45,51)/t19-,20-,21-,22-,25-,26-,33-,34-/m1/s1
InChIKeyZZAVTPJMRYKFNS-PEBRNJIESA-N
MW807.75 g/mol
LogP1.21
Rot. Bonds12

About [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate

[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate (PubChem CID 155762460) has the molecular formula C34H31F2N11O9S and a molecular weight of 807.75 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate
PubChem CID155762460
Molecular FormulaC34H31F2N11O9S
Molecular Weight807.75 g/mol
Exact Mass807.20
IUPAC Name[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)O[C@@H]2[C@H](F)[C@@H](CO)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)[C@H]1F)c1ccccc1
InChIInChI=1S/C34H31F2N11O9S/c35-21-20(12-48)55-34(47-16-42-24-28(38-14-40-30(24)47)45-32(51)18-9-5-2-6-10-18)26(21)56-57(52,53)43-11-19-25(49)22(36)33(54-19)46-15-41-23-27(37-13-39-29(23)46)44-31(50)17-7-3-1-4-8-17/h1-10,13-16,19-22,25-26,33-34,43,48-49H,11-12H2,(H,37,39,44,50)(H,38,40,45,51)/t19-,20-,21-,22-,25-,26-,33-,34-/m1/s1
InChIKeyZZAVTPJMRYKFNS-PEBRNJIESA-N
XLogP1.21
TPSA259.72 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.75
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate with MolForge

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Related Compounds

N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 153293781
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate (CID 155762460) is [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)O[C@@H]2[C@H](F)[C@@H](CO)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)[C@H]1F)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate?
The InChIKey is ZZAVTPJMRYKFNS-PEBRNJIESA-N. The full InChI is InChI=1S/C34H31F2N11O9S/c35-21-20(12-48)55-34(47-16-42-24-28(38-14-40-30(24)47)45-32(51)18-9-5-2-6-10-18)26(21)56-57(52,53)43-11-19-25(49)22(36)33(54-19)46-15-41-23-27(37-13-39-29(23)46)44-31(50)17-7-3-1-4-8-17/h1-10,13-16,19-22,25-26,33-34,43,48-49H,11-12H2,(H,37,39,44,50)(H,38,40,45,51)/t19-,20-,21-,22-,25-,26-,33-,34-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate?
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate has a molecular weight of 807.75 g/mol, XLogP of 1.21, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]sulfamate is sourced from PubChem (CID 155762460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).