(3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol

C17H19ClN6OS — CID 68571167

IUPAC(3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c1ncn2CN1C[C@H](CSc2cccc(Cl)c2)[C@@H](O)C1
InChIInChI=1S/C17H19ClN6OS/c18-12-2-1-3-13(4-12)26-7-11-5-23(6-14(11)25)10-24-9-22-15-16(19)20-8-21-17(15)24/h1-4,8-9,11,14,25H,5-7,10H2,(H2,19,20,21)/t11-,14+/m1/s1
InChIKeyLOOQUPOUDYITHN-RISCZKNCSA-N
MW390.90 g/mol
LogP2.10
Rot. Bonds5

About (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol

(3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (PubChem CID 68571167) has the molecular formula C17H19ClN6OS and a molecular weight of 390.90 g/mol. Its IUPAC name is (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
PubChem CID68571167
Molecular FormulaC17H19ClN6OS
Molecular Weight390.90 g/mol
Exact Mass390.10
IUPAC Name(3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c1ncn2CN1C[C@H](CSc2cccc(Cl)c2)[C@@H](O)C1
InChIInChI=1S/C17H19ClN6OS/c18-12-2-1-3-13(4-12)26-7-11-5-23(6-14(11)25)10-24-9-22-15-16(19)20-8-21-17(15)24/h1-4,8-9,11,14,25H,5-7,10H2,(H2,19,20,21)/t11-,14+/m1/s1
InChIKeyLOOQUPOUDYITHN-RISCZKNCSA-N
XLogP2.10
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (CID 68571167) is (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is Nc1ncnc2c1ncn2CN1C[C@H](CSc2cccc(Cl)c2)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The InChIKey is LOOQUPOUDYITHN-RISCZKNCSA-N. The full InChI is InChI=1S/C17H19ClN6OS/c18-12-2-1-3-13(4-12)26-7-11-5-23(6-14(11)25)10-24-9-22-15-16(19)20-8-21-17(15)24/h1-4,8-9,11,14,25H,5-7,10H2,(H2,19,20,21)/t11-,14+/m1/s1.
What are the key properties of (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
(3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol has a molecular weight of 390.90 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 68571167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).