N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide

C29H38N10O6 — CID 163765702

About N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide

N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide (PubChem CID 163765702) has the molecular formula C29H38N10O6 and a molecular weight of 622.69 g/mol. Its IUPAC name is N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide
• PubChem CID: 163765702
• Molecular Formula: C29H38N10O6
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.30
• IUPAC Name: N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide
• SMILES: CCCOc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)nn1
• InChI: InChI=1S/C29H38N10O6/c1-4-11-44-20-9-8-17(37-38-20)24(41)32-13-18-22-28(36-25(30)35-22)29(42,43)19(14-39(28)26(31)33-18)34-23(40)15-6-5-7-16-21(15)45-12-10-27(16,2)3/h5-9,18-19,22,42-43H,4,10-14H2,1-3H3,(H2,31,33)(H,32,41)(H,34,40)(H3,30,35,36)/t18-,19?,22-,28-/m0/s1
• InChIKey: NRCPOOGHVXMQQM-GMUNKWKASA-N
• XLogP: -1.47
• TPSA: 234.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide?

The IUPAC name of N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide (CID 163765702) is N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide.

What is the SMILES notation for N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide?

The canonical SMILES for N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide is CCCOc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)nn1.

What is the InChIKey of N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide?

The InChIKey is NRCPOOGHVXMQQM-GMUNKWKASA-N. The full InChI is InChI=1S/C29H38N10O6/c1-4-11-44-20-9-8-17(37-38-20)24(41)32-13-18-22-28(36-25(30)35-22)29(42,43)19(14-39(28)26(31)33-18)34-23(40)15-6-5-7-16-21(15)45-12-10-27(16,2)3/h5-9,18-19,22,42-43H,4,10-14H2,1-3H3,(H2,31,33)(H,32,41)(H,34,40)(H3,30,35,36)/t18-,19?,22-,28-/m0/s1.

What are the key properties of N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide?

N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide has a molecular weight of 622.69 g/mol, XLogP of -1.47, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-propoxypyridazine-3-carboxamide is sourced from PubChem (CID 163765702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).