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

C23H23FN8O5S — CID 170317304

IUPAC(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]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(NCc4cccc(C)n4)nc(-c4cncc(F)c4)nc32)S1(=O)=O
InChIInChI=1S/C23H23FN8O5S/c1-11-4-3-5-14(29-11)9-27-20-15-21(31-19(30-20)12-6-13(24)8-26-7-12)32(10-28-15)23-17(34)16(33)18(22(35)25-2)38(23,36)37/h3-8,10,16-18,23,33-34H,9H2,1-2H3,(H,25,35)(H,27,30,31)/t16-,17+,18-,23+/m0/s1
InChIKeyYTYKAHIDJHWGMQ-DDOIHHOZSA-N
MW542.55 g/mol
LogP0.11
Rot. Bonds6

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

(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (PubChem CID 170317304) has the molecular formula C23H23FN8O5S and a molecular weight of 542.55 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]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-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
PubChem CID170317304
Molecular FormulaC23H23FN8O5S
Molecular Weight542.55 g/mol
Exact Mass542.15
IUPAC Name(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]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(NCc4cccc(C)n4)nc(-c4cncc(F)c4)nc32)S1(=O)=O
InChIInChI=1S/C23H23FN8O5S/c1-11-4-3-5-14(29-11)9-27-20-15-21(31-19(30-20)12-6-13(24)8-26-7-12)32(10-28-15)23-17(34)16(33)18(22(35)25-2)38(23,36)37/h3-8,10,16-18,23,33-34H,9H2,1-2H3,(H,25,35)(H,27,30,31)/t16-,17+,18-,23+/m0/s1
InChIKeyYTYKAHIDJHWGMQ-DDOIHHOZSA-N
XLogP0.11
TPSA185.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]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-[(6-methyl-2-pyridinyl)methylamino]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-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (CID 170317304) is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]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-[(6-methyl-2-pyridinyl)methylamino]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-[(6-methyl-2-pyridinyl)methylamino]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(NCc4cccc(C)n4)nc(-c4cncc(F)c4)nc32)S1(=O)=O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The InChIKey is YTYKAHIDJHWGMQ-DDOIHHOZSA-N. The full InChI is InChI=1S/C23H23FN8O5S/c1-11-4-3-5-14(29-11)9-27-20-15-21(31-19(30-20)12-6-13(24)8-26-7-12)32(10-28-15)23-17(34)16(33)18(22(35)25-2)38(23,36)37/h3-8,10,16-18,23,33-34H,9H2,1-2H3,(H,25,35)(H,27,30,31)/t16-,17+,18-,23+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide has a molecular weight of 542.55 g/mol, XLogP of 0.11, 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-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide is sourced from PubChem (CID 170317304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).