(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol

C16H16ClN5O2S — CID 146364882

IUPAC(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESOC1C(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)SC[C@@H]1O
InChIInChI=1S/C16H16ClN5O2S/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13?,16?/m0/s1
InChIKeyCKXSTCOOOXXOLA-XOMBGVMMSA-N
MW377.86 g/mol
LogP2.06
Rot. Bonds4

About (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol

(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol (PubChem CID 146364882) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
PubChem CID146364882
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Name(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESOC1C(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)SC[C@@H]1O
InChIInChI=1S/C16H16ClN5O2S/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13?,16?/m0/s1
InChIKeyCKXSTCOOOXXOLA-XOMBGVMMSA-N
XLogP2.06
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
2-[[6-[(3-chlorophenyl)methylamino]purin-9-yl]methyl]thiolane-3,4-diol
CID 75968365
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
CID 170736205
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332
(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 170765496
N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine
CID 141339963
N-cyclopropyl-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 75178558

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The IUPAC name of (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol (CID 146364882) is (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol is OC1C(n2cnc3c(NCc4cccc(Cl)c4)ncnc32)SC[C@@H]1O.
What is the InChIKey of (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The InChIKey is CKXSTCOOOXXOLA-XOMBGVMMSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13?,16?/m0/s1.
What are the key properties of (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol has a molecular weight of 377.86 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 146364882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).