(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide

C22H21FN8O5S — CID 170317331

IUPAC(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(F)c4)nc32)S1(=O)=O
InChIInChI=1S/C22H21FN8O5S/c1-24-21(34)17-15(32)16(33)22(37(17,35)36)31-10-28-14-19(27-9-13-4-2-3-5-26-13)29-18(30-20(14)31)11-6-12(23)8-25-7-11/h2-8,10,15-17,22,32-33H,9H2,1H3,(H,24,34)(H,27,29,30)/t15-,16+,17-,22+/m0/s1
InChIKeyWWFFUYZCVFKRST-DVSDUFGPSA-N
MW528.53 g/mol
LogP-0.20
Rot. Bonds6

About (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (PubChem CID 170317331) has the molecular formula C22H21FN8O5S and a molecular weight of 528.53 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
PubChem CID170317331
Molecular FormulaC22H21FN8O5S
Molecular Weight528.53 g/mol
Exact Mass528.13
IUPAC Name(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(F)c4)nc32)S1(=O)=O
InChIInChI=1S/C22H21FN8O5S/c1-24-21(34)17-15(32)16(33)22(37(17,35)36)31-10-28-14-19(27-9-13-4-2-3-5-26-13)29-18(30-20(14)31)11-6-12(23)8-25-7-11/h2-8,10,15-17,22,32-33H,9H2,1H3,(H,24,34)(H,27,29,30)/t15-,16+,17-,22+/m0/s1
InChIKeyWWFFUYZCVFKRST-DVSDUFGPSA-N
XLogP-0.20
TPSA185.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (CID 170317331) is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide is CNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(F)c4)nc32)S1(=O)=O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The InChIKey is WWFFUYZCVFKRST-DVSDUFGPSA-N. The full InChI is InChI=1S/C22H21FN8O5S/c1-24-21(34)17-15(32)16(33)22(37(17,35)36)31-10-28-14-19(27-9-13-4-2-3-5-26-13)29-18(30-20(14)31)11-6-12(23)8-25-7-11/h2-8,10,15-17,22,32-33H,9H2,1H3,(H,24,34)(H,27,29,30)/t15-,16+,17-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide has a molecular weight of 528.53 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide is sourced from PubChem (CID 170317331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).