N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide

C25H28N8O6 — CID 130335100

IUPACN-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)N[C@H]1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C25H28N8O6/c1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20/h2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,16-,20-,24-/m0/s1
InChIKeyCPCDOIWJOJZSDU-SBMXRWHNSA-N
MW536.55 g/mol
LogP-2.23
Rot. Bonds5

About N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide

N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide (PubChem CID 130335100) has the molecular formula C25H28N8O6 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide
PubChem CID130335100
Molecular FormulaC25H28N8O6
Molecular Weight536.55 g/mol
Exact Mass536.21
IUPAC NameN-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)N[C@H]1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C25H28N8O6/c1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20/h2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,16-,20-,24-/m0/s1
InChIKeyCPCDOIWJOJZSDU-SBMXRWHNSA-N
XLogP-2.23
TPSA208.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide?
The IUPAC name of N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide (CID 130335100) is N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide is COc1ccc2ccccc2c1C(=O)N[C@H]1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.
What is the InChIKey of N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide?
The InChIKey is CPCDOIWJOJZSDU-SBMXRWHNSA-N. The full InChI is InChI=1S/C25H28N8O6/c1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20/h2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,16-,20-,24-/m0/s1.
What are the key properties of N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide?
N-[(3aS,4S,9S,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]-2-methoxynaphthalene-1-carboxamide has a molecular weight of 536.55 g/mol, XLogP of -2.23, 5 rotatable bonds, 6 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-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide is sourced from PubChem (CID 130335100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).