5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide

C15H19ClN6O4 — CID 56674720

IUPAC5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCNc1nc(Cl)nc2c1ncn2C1OC(C(=O)NCC2CC2)C(O)C1O
InChIInChI=1S/C15H19ClN6O4/c1-17-11-7-12(21-15(16)20-11)22(5-19-7)14-9(24)8(23)10(26-14)13(25)18-4-6-2-3-6/h5-6,8-10,14,23-24H,2-4H2,1H3,(H,18,25)(H,17,20,21)
InChIKeyJSDNZQSMNAYZDR-UHFFFAOYSA-N
MW382.81 g/mol
LogP-0.33
Rot. Bonds5

About 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide

5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 56674720) has the molecular formula C15H19ClN6O4 and a molecular weight of 382.81 g/mol. Its IUPAC name is 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID56674720
Molecular FormulaC15H19ClN6O4
Molecular Weight382.81 g/mol
Exact Mass382.12
IUPAC Name5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCNc1nc(Cl)nc2c1ncn2C1OC(C(=O)NCC2CC2)C(O)C1O
InChIInChI=1S/C15H19ClN6O4/c1-17-11-7-12(21-15(16)20-11)22(5-19-7)14-9(24)8(23)10(26-14)13(25)18-4-6-2-3-6/h5-6,8-10,14,23-24H,2-4H2,1H3,(H,18,25)(H,17,20,21)
InChIKeyJSDNZQSMNAYZDR-UHFFFAOYSA-N
XLogP-0.33
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44593190
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 44593166
(2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 88576032
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid
CID 89212254
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422309
N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422287
N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide
CID 171422267

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide (CID 56674720) is 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide is CNc1nc(Cl)nc2c1ncn2C1OC(C(=O)NCC2CC2)C(O)C1O.
What is the InChIKey of 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is JSDNZQSMNAYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O4/c1-17-11-7-12(21-15(16)20-11)22(5-19-7)14-9(24)8(23)10(26-14)13(25)18-4-6-2-3-6/h5-6,8-10,14,23-24H,2-4H2,1H3,(H,18,25)(H,17,20,21).
What are the key properties of 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide?
5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 382.81 g/mol, XLogP of -0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 56674720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).