(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol

C17H18ClN5O3 — CID 146365012

IUPAC(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCc1cccc(CNc2nc(Cl)nc3c2ncn3C2OC[C@H](O)C2O)c1
InChIInChI=1S/C17H18ClN5O3/c1-9-3-2-4-10(5-9)6-19-14-12-15(22-17(18)21-14)23(8-20-12)16-13(25)11(24)7-26-16/h2-5,8,11,13,16,24-25H,6-7H2,1H3,(H,19,21,22)/t11-,13?,16?/m0/s1
InChIKeyKMNMKUCIWVCOJO-XOMBGVMMSA-N
MW375.82 g/mol
LogP1.65
Rot. Bonds4

About (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol

(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 146365012) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID146365012
Molecular FormulaC17H18ClN5O3
Molecular Weight375.82 g/mol
Exact Mass375.11
IUPAC Name(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCc1cccc(CNc2nc(Cl)nc3c2ncn3C2OC[C@H](O)C2O)c1
InChIInChI=1S/C17H18ClN5O3/c1-9-3-2-4-10(5-9)6-19-14-12-15(22-17(18)21-14)23(8-20-12)16-13(25)11(24)7-26-16/h2-5,8,11,13,16,24-25H,6-7H2,1H3,(H,19,21,22)/t11-,13?,16?/m0/s1
InChIKeyKMNMKUCIWVCOJO-XOMBGVMMSA-N
XLogP1.65
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 167153092
(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 24997872
4-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxetane-2-carboxamide
CID 126726901
(2R,3R,4S,5R)-2-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 10896988
2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
CID 90797631
2-chloro-9-hexan-2-yl-N-[(3-methylphenyl)methyl]purin-6-amine
CID 170120595
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
(2S,3S,4R,5R)-3-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 146365012) is (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol is Cc1cccc(CNc2nc(Cl)nc3c2ncn3C2OC[C@H](O)C2O)c1.
What is the InChIKey of (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is KMNMKUCIWVCOJO-XOMBGVMMSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c1-9-3-2-4-10(5-9)6-19-14-12-15(22-17(18)21-14)23(8-20-12)16-13(25)11(24)7-26-16/h2-5,8,11,13,16,24-25H,6-7H2,1H3,(H,19,21,22)/t11-,13?,16?/m0/s1.
What are the key properties of (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 375.82 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 146365012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).