N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide

C29H31F2N9O5 — CID 153469588

About N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide

N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide (PubChem CID 153469588) has the molecular formula C29H31F2N9O5 and a molecular weight of 623.62 g/mol. Its IUPAC name is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide
• PubChem CID: 153469588
• Molecular Formula: C29H31F2N9O5
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.24
• IUPAC Name: N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide
• SMILES: NC1=NC2[C@H](CN3C(=O)CN(c4ccccc4)C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5(F)F)C(O)(O)C23N1
• InChI: InChI=1S/C29H31F2N9O5/c30-27(31)11-5-9-16-17(8-4-10-18(16)27)23(42)35-20-13-40-25(33)34-19(22-28(40,29(20,44)45)37-24(32)36-22)12-39-21(41)14-38(26(39)43)15-6-2-1-3-7-15/h1-4,6-8,10,19-20,22,44-45H,5,9,11-14H2,(H2,33,34)(H,35,42)(H3,32,36,37)/t19-,20?,22?,28?/m0/s1
• InChIKey: XYCJUPFXVFPMFO-KUJMEVIWSA-N
• XLogP: -0.64
• TPSA: 202.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide?

The IUPAC name of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide (CID 153469588) is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide.

What is the SMILES notation for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide?

The canonical SMILES for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide is NC1=NC2[C@H](CN3C(=O)CN(c4ccccc4)C3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5(F)F)C(O)(O)C23N1.

What is the InChIKey of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide?

The InChIKey is XYCJUPFXVFPMFO-KUJMEVIWSA-N. The full InChI is InChI=1S/C29H31F2N9O5/c30-27(31)11-5-9-16-17(8-4-10-18(16)27)23(42)35-20-13-40-25(33)34-19(22-28(40,29(20,44)45)37-24(32)36-22)12-39-21(41)14-38(26(39)43)15-6-2-1-3-7-15/h1-4,6-8,10,19-20,22,44-45H,5,9,11-14H2,(H2,33,34)(H,35,42)(H3,32,36,37)/t19-,20?,22?,28?/m0/s1.

What are the key properties of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide?

N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide has a molecular weight of 623.62 g/mol, XLogP of -0.64, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,5-difluoro-7,8-dihydro-6H-naphthalene-1-carboxamide is sourced from PubChem (CID 153469588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).