(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol

C20H20ClN5O2S — CID 162665918

IUPAC(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol
SMILESCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H20ClN5O2S/c1-2-4-16-24-19(22-8-12-5-3-6-13(21)7-12)17-20(25-16)26(11-23-17)9-15-18(28)14(27)10-29-15/h3,5-7,11,14-15,18,27-28H,8-10H2,1H3,(H,22,24,25)/t14-,15+,18-/m1/s1
InChIKeyJOJDWYPPSXAAQP-RVKKMQEKSA-N
MW429.93 g/mol
LogP2.30
Rot. Bonds5

About (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol

(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol (PubChem CID 162665918) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol
PubChem CID162665918
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol
SMILESCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H20ClN5O2S/c1-2-4-16-24-19(22-8-12-5-3-6-13(21)7-12)17-20(25-16)26(11-23-17)9-15-18(28)14(27)10-29-15/h3,5-7,11,14-15,18,27-28H,8-10H2,1H3,(H,22,24,25)/t14-,15+,18-/m1/s1
InChIKeyJOJDWYPPSXAAQP-RVKKMQEKSA-N
XLogP2.30
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol (CID 162665918) is (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol is CC#Cc1nc(NCc2cccc(Cl)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol?
The InChIKey is JOJDWYPPSXAAQP-RVKKMQEKSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-2-4-16-24-19(22-8-12-5-3-6-13(21)7-12)17-20(25-16)26(11-23-17)9-15-18(28)14(27)10-29-15/h3,5-7,11,14-15,18,27-28H,8-10H2,1H3,(H,22,24,25)/t14-,15+,18-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol?
(2S,3R,4S)-2-[[6-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol has a molecular weight of 429.93 g/mol, XLogP of 2.30, 5 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-[(3-chlorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]methyl]thiolane-3,4-diol is sourced from PubChem (CID 162665918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).