N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide

C27H32N10O5 — CID 163639760

About N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide

N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide (PubChem CID 163639760) has the molecular formula C27H32N10O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide
• PubChem CID: 163639760
• Molecular Formula: C27H32N10O5
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.26
• IUPAC Name: N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide
• SMILES: Cc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC54CC4)C(O)(O)[C@@]34NC(N)=N[C@@H]24)nn1
• InChI: InChI=1S/C27H32N10O5/c1-13-5-6-16(36-35-13)22(39)30-11-17-20-26(34-23(28)33-20)27(40,41)18(12-37(26)24(29)31-17)32-21(38)14-3-2-4-15-19(14)42-10-9-25(15)7-8-25/h2-6,17-18,20,40-41H,7-12H2,1H3,(H2,29,31)(H,30,39)(H,32,38)(H3,28,33,34)/t17-,18?,20-,26-/m0/s1
• InChIKey: YPXQBELSENSXPK-HMFPGUMVSA-N
• XLogP: -2.20
• TPSA: 225.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide?

The IUPAC name of N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide (CID 163639760) is N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide.

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

The canonical SMILES for N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide is Cc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC54CC4)C(O)(O)[C@@]34NC(N)=N[C@@H]24)nn1.

What is the InChIKey of N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide?

The InChIKey is YPXQBELSENSXPK-HMFPGUMVSA-N. The full InChI is InChI=1S/C27H32N10O5/c1-13-5-6-16(36-35-13)22(39)30-11-17-20-26(34-23(28)33-20)27(40,41)18(12-37(26)24(29)31-17)32-21(38)14-3-2-4-15-19(14)42-10-9-25(15)7-8-25/h2-6,17-18,20,40-41H,7-12H2,1H3,(H2,29,31)(H,30,39)(H,32,38)(H3,28,33,34)/t17-,18?,20-,26-/m0/s1.

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

N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide has a molecular weight of 576.62 g/mol, XLogP of -2.20, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-9-(spiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-6-methylpyridazine-3-carboxamide is sourced from PubChem (CID 163639760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).