(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide

C22H22N8O4 — CID 175465231

IUPAC(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@H]1OC(n2cnc3c(NCc4ccccn4)nc(-c4cccnc4)nc32)C(O)C1O
InChIInChI=1S/C22H22N8O4/c1-23-21(33)17-15(31)16(32)22(34-17)30-11-27-14-19(26-10-13-6-2-3-8-25-13)28-18(29-20(14)30)12-5-4-7-24-9-12/h2-9,11,15-17,22,31-32H,10H2,1H3,(H,23,33)(H,26,28,29)/t15?,16?,17-,22?/m0/s1
InChIKeyLXCVUWOTSWNAOS-FRHDNRDCSA-N
MW462.47 g/mol
LogP0.26
Rot. Bonds6

About (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide

(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide (PubChem CID 175465231) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
PubChem CID175465231
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@H]1OC(n2cnc3c(NCc4ccccn4)nc(-c4cccnc4)nc32)C(O)C1O
InChIInChI=1S/C22H22N8O4/c1-23-21(33)17-15(31)16(32)22(34-17)30-11-27-14-19(26-10-13-6-2-3-8-25-13)28-18(29-20(14)30)12-5-4-7-24-9-12/h2-9,11,15-17,22,31-32H,10H2,1H3,(H,23,33)(H,26,28,29)/t15?,16?,17-,22?/m0/s1
InChIKeyLXCVUWOTSWNAOS-FRHDNRDCSA-N
XLogP0.26
TPSA160.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465120
(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562535
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562543
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
CID 170317178
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 170317248
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 170317194
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562497
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562506

Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide (CID 175465231) is (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide is CNC(=O)[C@H]1OC(n2cnc3c(NCc4ccccn4)nc(-c4cccnc4)nc32)C(O)C1O.
What is the InChIKey of (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is LXCVUWOTSWNAOS-FRHDNRDCSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-23-21(33)17-15(31)16(32)22(34-17)30-11-27-14-19(26-10-13-6-2-3-8-25-13)28-18(29-20(14)30)12-5-4-7-24-9-12/h2-9,11,15-17,22,31-32H,10H2,1H3,(H,23,33)(H,26,28,29)/t15?,16?,17-,22?/m0/s1.
What are the key properties of (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 175465231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).