(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

C19H20ClN11O4 — CID 164562366

IUPAC(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4nnn(C)n4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClN11O4/c1-21-18(34)14-12(32)13(33)19(35-14)31-7-24-11-16(23-6-10-27-29-30(2)28-10)25-15(26-17(11)31)8-3-9(20)5-22-4-8/h3-5,7,12-14,19,32-33H,6H2,1-2H3,(H,21,34)(H,23,25,26)/t12-,13+,14-,19+/m0/s1/i1D3
InChIKeyYMWTUYMFVOLYJX-LKDOHDCYSA-N
MW504.91 g/mol
LogP-0.96
Rot. Bonds7

About (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (PubChem CID 164562366) has the molecular formula C19H20ClN11O4 and a molecular weight of 504.91 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
PubChem CID164562366
Molecular FormulaC19H20ClN11O4
Molecular Weight504.91 g/mol
Exact Mass504.16
IUPAC Name(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4nnn(C)n4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20ClN11O4/c1-21-18(34)14-12(32)13(33)19(35-14)31-7-24-11-16(23-6-10-27-29-30(2)28-10)25-15(26-17(11)31)8-3-9(20)5-22-4-8/h3-5,7,12-14,19,32-33H,6H2,1-2H3,(H,21,34)(H,23,25,26)/t12-,13+,14-,19+/m0/s1/i1D3
InChIKeyYMWTUYMFVOLYJX-LKDOHDCYSA-N
XLogP-0.96
TPSA190.91 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.91
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422269
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 170546780
(2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562430
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(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
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562570
(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153014
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422305
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
CID 170317190
(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562571
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (CID 164562366) is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is [2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4nnn(C)n4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The InChIKey is YMWTUYMFVOLYJX-LKDOHDCYSA-N. The full InChI is InChI=1S/C19H20ClN11O4/c1-21-18(34)14-12(32)13(33)19(35-14)31-7-24-11-16(23-6-10-27-29-30(2)28-10)25-15(26-17(11)31)8-3-9(20)5-22-4-8/h3-5,7,12-14,19,32-33H,6H2,1-2H3,(H,21,34)(H,23,25,26)/t12-,13+,14-,19+/m0/s1/i1D3.
What are the key properties of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide has a molecular weight of 504.91 g/mol, XLogP of -0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is sourced from PubChem (CID 164562366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).