(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol

C18H19ClN4O4S — CID 167689485

IUPAC(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cncc(Cl)c2)C(O)[C@@H](n2cc(C3=NCC=C3)cn2)[C@H]1O
InChIInChI=1S/C18H19ClN4O4S/c19-11-4-12(7-20-6-11)28-18-17(26)15(16(25)14(9-24)27-18)23-8-10(5-22-23)13-2-1-3-21-13/h1-2,4-8,14-18,24-26H,3,9H2/t14?,15-,16-,17?,18+/m0/s1
InChIKeyWSFCELBZTDYTFO-HBWZYELFSA-N
MW422.89 g/mol
LogP1.06
Rot. Bonds5

About (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol

(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol (PubChem CID 167689485) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol
PubChem CID167689485
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cncc(Cl)c2)C(O)[C@@H](n2cc(C3=NCC=C3)cn2)[C@H]1O
InChIInChI=1S/C18H19ClN4O4S/c19-11-4-12(7-20-6-11)28-18-17(26)15(16(25)14(9-24)27-18)23-8-10(5-22-23)13-2-1-3-21-13/h1-2,4-8,14-18,24-26H,3,9H2/t14?,15-,16-,17?,18+/m0/s1
InChIKeyWSFCELBZTDYTFO-HBWZYELFSA-N
XLogP1.06
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10774102, Example 43
CID 122468002
US10774102, Example 100
CID 122468019
US10889610, Example 19
CID 153438781
US11377464, Example 43
CID 155657401
US11377464, Example 100
CID 155657409
US11447517, Example 43
CID 162699936
US10889610, Example 22
CID 149211641
(2R,3R,4S,5R,6R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 122443409
(2R,3R,4S,5R,6R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443517
2-[(5-Chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 132201758
2-[(5-Chloro-3-pyridinyl)sulfanyl]-4-[4-(3,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 132201966
(2R,3R,4S,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 139581457

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol (CID 167689485) is (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cncc(Cl)c2)C(O)[C@@H](n2cc(C3=NCC=C3)cn2)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol?
The InChIKey is WSFCELBZTDYTFO-HBWZYELFSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c19-11-4-12(7-20-6-11)28-18-17(26)15(16(25)14(9-24)27-18)23-8-10(5-22-23)13-2-1-3-21-13/h1-2,4-8,14-18,24-26H,3,9H2/t14?,15-,16-,17?,18+/m0/s1.
What are the key properties of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol has a molecular weight of 422.89 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2H-pyrrol-5-yl)pyrazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 167689485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).