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

C25H33N9O6 — CID 146530871

IUPACN-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCN1CC(=O)N(C[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O
InChIInChI=1S/C25H33N9O6/c1-23(2)7-8-40-17-12(5-4-6-13(17)23)19(36)29-15-10-34-21(27)28-14(9-33-16(35)11-32(3)22(33)37)18-24(34,25(15,38)39)31-20(26)30-18/h4-6,14-15,18,38-39H,7-11H2,1-3H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,15-,18-,24-/m0/s1
InChIKeyRNBVOMUGCJJLCL-LHXNNTKVSA-N
MW555.60 g/mol
LogP-2.58
Rot. Bonds4

About N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 146530871) has the molecular formula C25H33N9O6 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
PubChem CID146530871
Molecular FormulaC25H33N9O6
Molecular Weight555.60 g/mol
Exact Mass555.26
IUPAC NameN-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
SMILESCN1CC(=O)N(C[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O
InChIInChI=1S/C25H33N9O6/c1-23(2)7-8-40-17-12(5-4-6-13(17)23)19(36)29-15-10-34-21(27)28-14(9-33-16(35)11-32(3)22(33)37)18-24(34,25(15,38)39)31-20(26)30-18/h4-6,14-15,18,38-39H,7-11H2,1-3H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,15-,18-,24-/m0/s1
InChIKeyRNBVOMUGCJJLCL-LHXNNTKVSA-N
XLogP-2.58
TPSA211.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 5-2.58
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': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 146530871) is N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CN1CC(=O)N(C[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O.
What is the InChIKey of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?
The InChIKey is RNBVOMUGCJJLCL-LHXNNTKVSA-N. The full InChI is InChI=1S/C25H33N9O6/c1-23(2)7-8-40-17-12(5-4-6-13(17)23)19(36)29-15-10-34-21(27)28-14(9-33-16(35)11-32(3)22(33)37)18-24(34,25(15,38)39)31-20(26)30-18/h4-6,14-15,18,38-39H,7-11H2,1-3H3,(H2,27,28)(H,29,36)(H3,26,30,31)/t14-,15-,18-,24-/m0/s1.
What are the key properties of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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 555.60 g/mol, XLogP of -2.58, 4 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-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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 146530871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).