[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate

C14H21N7O7S — CID 130334937

About [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate

[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate (PubChem CID 130334937) has the molecular formula C14H21N7O7S and a molecular weight of 431.43 g/mol. Its IUPAC name is [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate
• PubChem CID: 130334937
• Molecular Formula: C14H21N7O7S
• Molecular Weight: 431.43 g/mol
• Exact Mass: 431.12
• IUPAC Name: [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate
• SMILES: CS(=O)(=O)OC1CN2C(N)=NC(CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
• InChI: InChI=1S/C14H21N7O7S/c1-29(26,27)28-7-5-21-12(16)17-6(4-20-8(22)2-3-9(20)23)10-13(21,14(7,24)25)19-11(15)18-10/h6-7,10,24-25H,2-5H2,1H3,(H2,16,17)(H3,15,18,19)/t6?,7?,10-,13-/m0/s1
• InChIKey: USHCMEBBABOHJX-PUYOPAKASA-N
• XLogP: -4.84
• TPSA: 213.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.43
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate (CID 130334937) is [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate.

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

The canonical SMILES for [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate is CS(=O)(=O)OC1CN2C(N)=NC(CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.

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

The InChIKey is USHCMEBBABOHJX-PUYOPAKASA-N. The full InChI is InChI=1S/C14H21N7O7S/c1-29(26,27)28-7-5-21-12(16)17-6(4-20-8(22)2-3-9(20)23)10-13(21,14(7,24)25)19-11(15)18-10/h6-7,10,24-25H,2-5H2,1H3,(H2,16,17)(H3,15,18,19)/t6?,7?,10-,13-/m0/s1.

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

[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate has a molecular weight of 431.43 g/mol, XLogP of -4.84, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] methanesulfonate is sourced from PubChem (CID 130334937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).