N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C24H31N9O6 — CID 146531271

About N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 146531271) has the molecular formula C24H31N9O6 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 146531271
• Molecular Formula: C24H31N9O6
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.24
• IUPAC Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CN5C(=O)CNC5=O)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C24H31N9O6/c1-22(2)6-7-39-16-11(4-3-5-12(16)22)18(35)29-14-10-33-20(26)28-13(9-32-15(34)8-27-21(32)36)17-23(33,24(14,37)38)31-19(25)30-17/h3-5,13-14,17,37-38H,6-10H2,1-2H3,(H2,26,28)(H,27,36)(H,29,35)(H3,25,30,31)/t13-,14-,17-,23-/m0/s1
• InChIKey: ZYIDVGBHOFGXRR-AJYHCQFMSA-N
• XLogP: -2.93
• TPSA: 220.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 146531271) is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

What is the SMILES notation for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CN5C(=O)CNC5=O)[C@@H]5N=C(N)N[C@@]54C3(O)O)cccc21.

What is the InChIKey of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The InChIKey is ZYIDVGBHOFGXRR-AJYHCQFMSA-N. The full InChI is InChI=1S/C24H31N9O6/c1-22(2)6-7-39-16-11(4-3-5-12(16)22)18(35)29-14-10-33-20(26)28-13(9-32-15(34)8-27-21(32)36)17-23(33,24(14,37)38)31-19(25)30-17/h3-5,13-14,17,37-38H,6-10H2,1-2H3,(H2,26,28)(H,27,36)(H,29,35)(H3,25,30,31)/t13-,14-,17-,23-/m0/s1.

What are the key properties of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 541.57 g/mol, XLogP of -2.93, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 146531271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).