(3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H13FN4O4 — CID 91004237

IUPAC(3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(N2Cc3[nH]cnc3N=C2F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H13FN4O4/c11-10-14-8-4(12-3-13-8)1-15(10)9-7(18)6(17)5(2-16)19-9/h3,5-7,9,16-18H,1-2H2,(H,12,13)/t5-,6-,7+,9?/m1/s1
InChIKeyNZTGTVQUZYINGY-JBPTWFHOSA-N
MW272.24 g/mol
LogP-1.38
Rot. Bonds2

About (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91004237) has the molecular formula C10H13FN4O4 and a molecular weight of 272.24 g/mol. Its IUPAC name is (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID91004237
Molecular FormulaC10H13FN4O4
Molecular Weight272.24 g/mol
Exact Mass272.09
IUPAC Name(3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(N2Cc3[nH]cnc3N=C2F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H13FN4O4/c11-10-14-8-4(12-3-13-8)1-15(10)9-7(18)6(17)5(2-16)19-9/h3,5-7,9,16-18H,1-2H2,(H,12,13)/t5-,6-,7+,9?/m1/s1
InChIKeyNZTGTVQUZYINGY-JBPTWFHOSA-N
XLogP-1.38
TPSA114.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Thioinosine
CID 676166
1-Methyladenosine
CID 27476
Thioguanosine
CID 2724387
2'-Deoxy-6-thioguanosine
CID 3000603
2-Amino-6-mercaptopurine riboside
CID 3938248
6-Thioguanosine monophosphate
CID 3034646
6-Thioinosinic acid
CID 3034391
6MP-Arabinoside
CID 2861016
alpha-TGdR
CID 3032861
Inosine, 2'-deoxy-6-thio-
CID 4262396
6-Methylthiopurine ribonucleoside-5'-phosphate
CID 3037883
9-beta-D-arabinofuranosyl-1,9-dihydro-6H-purine-6-thione
CID 3034423

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 91004237) is (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(N2Cc3[nH]cnc3N=C2F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NZTGTVQUZYINGY-JBPTWFHOSA-N. The full InChI is InChI=1S/C10H13FN4O4/c11-10-14-8-4(12-3-13-8)1-15(10)9-7(18)6(17)5(2-16)19-9/h3,5-7,9,16-18H,1-2H2,(H,12,13)/t5-,6-,7+,9?/m1/s1.
What are the key properties of (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 272.24 g/mol, XLogP of -1.38, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-(2-fluoro-6,7-dihydropurin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91004237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).