(9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide

C21H28N8O5 — CID 166855396

About (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide

(9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide (PubChem CID 166855396) has the molecular formula C21H28N8O5 and a molecular weight of 472.51 g/mol. Its IUPAC name is (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide.

Molecular Properties

• Compound Name: (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide
• PubChem CID: 166855396
• Molecular Formula: C21H28N8O5
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.22
• IUPAC Name: (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide
• SMILES: CONC(=O)C1N=C(N)N2C[C@H](NC(=O)c3cccc4c3CCCC4)C(O)(O)C23NC(N)=NC13
• InChI: InChI=1S/C21H28N8O5/c1-34-28-17(31)14-15-20(27-18(22)26-15)21(32,33)13(9-29(20)19(23)25-14)24-16(30)12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8,13-15,32-33H,2-3,5,7,9H2,1H3,(H2,23,25)(H,24,30)(H,28,31)(H3,22,26,27)/t13-,14?,15?,20?/m0/s1
• InChIKey: ZVBPHGRERYCBDM-SIFYEQCOSA-N
• XLogP: -2.98
• TPSA: 199.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide?

The IUPAC name of (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide (CID 166855396) is (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide.

What is the SMILES notation for (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide?

The canonical SMILES for (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide is CONC(=O)C1N=C(N)N2C[C@H](NC(=O)c3cccc4c3CCCC4)C(O)(O)C23NC(N)=NC13.

What is the InChIKey of (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide?

The InChIKey is ZVBPHGRERYCBDM-SIFYEQCOSA-N. The full InChI is InChI=1S/C21H28N8O5/c1-34-28-17(31)14-15-20(27-18(22)26-15)21(32,33)13(9-29(20)19(23)25-14)24-16(30)12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8,13-15,32-33H,2-3,5,7,9H2,1H3,(H2,23,25)(H,24,30)(H,28,31)(H3,22,26,27)/t13-,14?,15?,20?/m0/s1.

What are the key properties of (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide?

(9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide has a molecular weight of 472.51 g/mol, XLogP of -2.98, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-2,6-diamino-10,10-dihydroxy-N-methoxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-4-carboxamide is sourced from PubChem (CID 166855396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).