N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide

C27H33N9O4 — CID 169306465

About N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide

N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 169306465) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 169306465
• Molecular Formula: C27H33N9O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)N[C@@H]3CN4C(N)=N[C@@H](CNC(=O)c5ccccn5)C5N=C(N)NC54[C@@H]3O)cccc21
• InChI: InChI=1S/C27H33N9O4/c1-26(2)9-11-40-19-14(6-5-7-15(19)26)22(38)32-18-13-36-25(29)33-17(12-31-23(39)16-8-3-4-10-30-16)20-27(36,21(18)37)35-24(28)34-20/h3-8,10,17-18,20-21,37H,9,11-13H2,1-2H3,(H2,29,33)(H,31,39)(H,32,38)(H3,28,34,35)/t17-,18+,20?,21+,27?/m0/s1
• InChIKey: ICWLTVSTPUEARI-YSEZJCCXSA-N
• XLogP: -0.97
• TPSA: 192.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide (CID 169306465) is N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide is CC1(C)CCOc2c(C(=O)N[C@@H]3CN4C(N)=N[C@@H](CNC(=O)c5ccccn5)C5N=C(N)NC54[C@@H]3O)cccc21.

What is the InChIKey of N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide?

The InChIKey is ICWLTVSTPUEARI-YSEZJCCXSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-26(2)9-11-40-19-14(6-5-7-15(19)26)22(38)32-18-13-36-25(29)33-17(12-31-23(39)16-8-3-4-10-30-16)20-27(36,21(18)37)35-24(28)34-20/h3-8,10,17-18,20-21,37H,9,11-13H2,1-2H3,(H2,29,33)(H,31,39)(H,32,38)(H3,28,34,35)/t17-,18+,20?,21+,27?/m0/s1.

What are the key properties of N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide?

N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of -0.97, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S,9R,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 169306465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).