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

C26H30F2N10O5 — CID 163765698

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

N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 163765698) has the molecular formula C26H30F2N10O5 and a molecular weight of 600.59 g/mol. Its IUPAC name is N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
• PubChem CID: 163765698
• Molecular Formula: C26H30F2N10O5
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.24
• IUPAC Name: N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
• SMILES: C=C1C=C(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4C(F)(F)CCC5)C(O)(O)[C@@]34NC(N)=N[C@@H]24)NC(=O)N1
• InChI: InChI=1S/C26H30F2N10O5/c1-11-8-14(34-23(41)32-11)20(40)31-9-15-18-25(37-21(29)36-18)26(42,43)16(10-38(25)22(30)33-15)35-19(39)13-6-2-4-12-5-3-7-24(27,28)17(12)13/h2,4,6,8,15-16,18,42-43H,1,3,5,7,9-10H2,(H2,30,33)(H,31,40)(H,35,39)(H3,29,36,37)(H2,32,34,41)/t15-,16?,18-,25-/m0/s1
• InChIKey: KMCLCTYQGXBYRQ-QQGYSGBASA-N
• XLogP: -2.28
• TPSA: 231.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?

The IUPAC name of N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide (CID 163765698) is N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide.

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

The canonical SMILES for N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide is C=C1C=C(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4C(F)(F)CCC5)C(O)(O)[C@@]34NC(N)=N[C@@H]24)NC(=O)N1.

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

The InChIKey is KMCLCTYQGXBYRQ-QQGYSGBASA-N. The full InChI is InChI=1S/C26H30F2N10O5/c1-11-8-14(34-23(41)32-11)20(40)31-9-15-18-25(37-21(29)36-18)26(42,43)16(10-38(25)22(30)33-15)35-19(39)13-6-2-4-12-5-3-7-24(27,28)17(12)13/h2,4,6,8,15-16,18,42-43H,1,3,5,7,9-10H2,(H2,30,33)(H,31,40)(H,35,39)(H3,29,36,37)(H2,32,34,41)/t15-,16?,18-,25-/m0/s1.

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

N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 600.59 g/mol, XLogP of -2.28, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10aS)-2,6-diamino-9-[(8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 163765698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).