(2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol

C18H18ClN5O2S — CID 130227444

IUPAC(2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)cn12
InChIInChI=1S/C18H18ClN5O2S/c19-13-7-24-17(15-14(26)12(25)8-27-15)22-23-18(24)16(21-13)20-11-6-10(11)9-4-2-1-3-5-9/h1-5,7,10-12,14-15,25-26H,6,8H2,(H,20,21)/t10-,11+,12-,14-,15-/m1/s1
InChIKeyNTHHMLABSVWDRI-BUONHZGMSA-N
MW403.90 g/mol
LogP2.26
Rot. Bonds4

About (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130227444) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130227444
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name(2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)cn12
InChIInChI=1S/C18H18ClN5O2S/c19-13-7-24-17(15-14(26)12(25)8-27-15)22-23-18(24)16(21-13)20-11-6-10(11)9-4-2-1-3-5-9/h1-5,7,10-12,14-15,25-26H,6,8H2,(H,20,21)/t10-,11+,12-,14-,15-/m1/s1
InChIKeyNTHHMLABSVWDRI-BUONHZGMSA-N
XLogP2.26
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130227444) is (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1nnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)cn12.
What is the InChIKey of (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is NTHHMLABSVWDRI-BUONHZGMSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c19-13-7-24-17(15-14(26)12(25)8-27-15)22-23-18(24)16(21-13)20-11-6-10(11)9-4-2-1-3-5-9/h1-5,7,10-12,14-15,25-26H,6,8H2,(H,20,21)/t10-,11+,12-,14-,15-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 403.90 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[6-chloro-8-[[(1S,2R)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130227444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).