2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide

C25H34N12O5S — CID 159588213

About 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide

2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide (PubChem CID 159588213) has the molecular formula C25H34N12O5S and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide
• PubChem CID: 159588213
• Molecular Formula: C25H34N12O5S
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide
• SMILES: CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NN1CCN(CSC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1
• InChI: InChI=1S/C25H34N12O5S/c1-25(2)18(30-15-19(33-25)31-24(27)32-21(15)40)22(41)34-36-7-5-35(6-8-36)11-43-9-13-16(38)17(39)23(42-13)37-10-29-14-12(26)3-4-28-20(14)37/h3-4,10,13,16-17,23,38-39H,5-9,11H2,1-2H3,(H2,26,28)(H,34,41)(H4,27,31,32,33,40)/t13-,16?,17+,23-/m1/s1
• InChIKey: ZEDHTZXNCGGQLR-VJNCKZOGSA-N
• XLogP: -1.39
• TPSA: 238.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide?

The IUPAC name of 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide (CID 159588213) is 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide?

The canonical SMILES for 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide is CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NN1CCN(CSC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1.

What is the InChIKey of 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide?

The InChIKey is ZEDHTZXNCGGQLR-VJNCKZOGSA-N. The full InChI is InChI=1S/C25H34N12O5S/c1-25(2)18(30-15-19(33-25)31-24(27)32-21(15)40)22(41)34-36-7-5-35(6-8-36)11-43-9-13-16(38)17(39)23(42-13)37-10-29-14-12(26)3-4-28-20(14)37/h3-4,10,13,16-17,23,38-39H,5-9,11H2,1-2H3,(H2,26,28)(H,34,41)(H4,27,31,32,33,40)/t13-,16?,17+,23-/m1/s1.

What are the key properties of 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide?

2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide has a molecular weight of 614.69 g/mol, XLogP of -1.39, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]piperazin-1-yl]-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carboxamide is sourced from PubChem (CID 159588213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).