(2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C17H19ClFN5O4 — CID 171471198

IUPAC(2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](N2C=NC3=CN/C(=N\Cc4ccccc4)N(Cl)C32F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19ClFN5O4/c18-24-16(20-6-10-4-2-1-3-5-10)21-7-12-17(24,19)23(9-22-12)15-14(27)13(26)11(8-25)28-15/h1-5,7,9,11,13-15,25-27H,6,8H2,(H,20,21)/t11-,13-,14+,15-,17?/m1/s1
InChIKeyQSFTZYHUZMQOEG-OJSFXMOISA-N
MW411.82 g/mol
LogP-0.15
Rot. Bonds4

About (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 171471198) has the molecular formula C17H19ClFN5O4 and a molecular weight of 411.82 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID171471198
Molecular FormulaC17H19ClFN5O4
Molecular Weight411.82 g/mol
Exact Mass411.11
IUPAC Name(2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](N2C=NC3=CN/C(=N\Cc4ccccc4)N(Cl)C32F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19ClFN5O4/c18-24-16(20-6-10-4-2-1-3-5-10)21-7-12-17(24,19)23(9-22-12)15-14(27)13(26)11(8-25)28-15/h1-5,7,9,11,13-15,25-27H,6,8H2,(H,20,21)/t11-,13-,14+,15-,17?/m1/s1
InChIKeyQSFTZYHUZMQOEG-OJSFXMOISA-N
XLogP-0.15
TPSA113.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-(6-benzylimino-4,5-dihydro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 149021880
2-(hydroxymethyl)-6-[5-(2-phenylethyl)tetrazol-2-yl]oxane-3,4,5-triol
CID 44816688
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247211
1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione
CID 123637607
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
4-N,5-N-dibenzyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4,5-dicarboxamide
CID 10896340
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 171471198) is (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](N2C=NC3=CN/C(=N\Cc4ccccc4)N(Cl)C32F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QSFTZYHUZMQOEG-OJSFXMOISA-N. The full InChI is InChI=1S/C17H19ClFN5O4/c18-24-16(20-6-10-4-2-1-3-5-10)21-7-12-17(24,19)23(9-22-12)15-14(27)13(26)11(8-25)28-15/h1-5,7,9,11,13-15,25-27H,6,8H2,(H,20,21)/t11-,13-,14+,15-,17?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 411.82 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(2-benzylimino-3-chloro-4-fluoro-1H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 171471198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).