(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol

C10H12ClN5O3S — CID 57062723

IUPAC(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
SMILESNc1nc(Cl)c2ncn([C@H]3S[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C10H12ClN5O3S/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9-/m0/s1
InChIKeyDWHGCGZMXKYPOE-HFXAWCPLSA-N
MW317.76 g/mol
LogP-0.61
Rot. Bonds2

About (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol

(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol (PubChem CID 57062723) has the molecular formula C10H12ClN5O3S and a molecular weight of 317.76 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
PubChem CID57062723
Molecular FormulaC10H12ClN5O3S
Molecular Weight317.76 g/mol
Exact Mass317.03
IUPAC Name(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
SMILESNc1nc(Cl)c2ncn([C@H]3S[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C10H12ClN5O3S/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9-/m0/s1
InChIKeyDWHGCGZMXKYPOE-HFXAWCPLSA-N
XLogP-0.61
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol (CID 57062723) is (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol is Nc1nc(Cl)c2ncn([C@H]3S[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1.
What is the InChIKey of (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
The InChIKey is DWHGCGZMXKYPOE-HFXAWCPLSA-N. The full InChI is InChI=1S/C10H12ClN5O3S/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol?
(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol has a molecular weight of 317.76 g/mol, XLogP of -0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol is sourced from PubChem (CID 57062723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).