(2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C16H19F2N3O4 — CID 132585086

IUPAC(2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(F)c(N4CCCC4)c(F)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19F2N3O4/c17-8-5-9-12(11(18)13(8)20-3-1-2-4-20)19-7-21(9)16-15(24)14(23)10(6-22)25-16/h5,7,10,14-16,22-24H,1-4,6H2/t10-,14-,15-,16-/m1/s1
InChIKeyQVWHJHXUIOFUMA-HMTTWLPMSA-N
MW355.34 g/mol
LogP0.53
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 132585086) has the molecular formula C16H19F2N3O4 and a molecular weight of 355.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID132585086
Molecular FormulaC16H19F2N3O4
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name(2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(F)c(N4CCCC4)c(F)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19F2N3O4/c17-8-5-9-12(11(18)13(8)20-3-1-2-4-20)19-7-21(9)16-15(24)14(23)10(6-22)25-16/h5,7,10,14-16,22-24H,1-4,6H2/t10-,14-,15-,16-/m1/s1
InChIKeyQVWHJHXUIOFUMA-HMTTWLPMSA-N
XLogP0.53
TPSA90.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
(2S,3R,4S,5R)-2-(4-amino-6-fluoroimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10107917
(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
CID 46874464
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
2-[2-fluoro-6-(piperidin-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23367726
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[4-(hydroxymethyl)triazol-1-yl]-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
CID 102429605
(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5273524
(2R,3S,4S,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92852183
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
2-[4-(cyclobutylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 135258253
(2R,3S,5R)-2-[4-(cyclobutylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162472552

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 132585086) is (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(F)c(N4CCCC4)c(F)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QVWHJHXUIOFUMA-HMTTWLPMSA-N. The full InChI is InChI=1S/C16H19F2N3O4/c17-8-5-9-12(11(18)13(8)20-3-1-2-4-20)19-7-21(9)16-15(24)14(23)10(6-22)25-16/h5,7,10,14-16,22-24H,1-4,6H2/t10-,14-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 355.34 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4,6-difluoro-5-pyrrolidin-1-ylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 132585086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).