(2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C25H24F2N8O8 — CID 169440984

About (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169440984) has the molecular formula C25H24F2N8O8 and a molecular weight of 602.51 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 169440984
• Molecular Formula: C25H24F2N8O8
• Molecular Weight: 602.51 g/mol
• Exact Mass: 602.17
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H24F2N8O8/c1-42-25(41)30-14-19(28)31-20(32-21(14)33-23-17(38)15(36)16(37)18(43-23)24(39)40)13-11-6-10(26)7-29-22(11)35(34-13)8-9-4-2-3-5-12(9)27/h2-7,15-18,23,36-38H,8H2,1H3,(H,30,41)(H,39,40)(H3,28,31,32,33)/t15-,16-,17+,18-,23+/m0/s1
• InChIKey: XSKBSPAQDCWGKC-YGBCKFAYSA-N
• XLogP: 0.28
• TPSA: 240.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169440984) is (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XSKBSPAQDCWGKC-YGBCKFAYSA-N. The full InChI is InChI=1S/C25H24F2N8O8/c1-42-25(41)30-14-19(28)31-20(32-21(14)33-23-17(38)15(36)16(37)18(43-23)24(39)40)13-11-6-10(26)7-29-22(11)35(34-13)8-9-4-2-3-5-12(9)27/h2-7,15-18,23,36-38H,8H2,1H3,(H,30,41)(H,39,40)(H3,28,31,32,33)/t15-,16-,17+,18-,23+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 602.51 g/mol, XLogP of 0.28, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[6-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(methoxycarbonylamino)pyrimidin-4-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169440984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).