N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide

C22H25N7O3+2 — CID 135589720

IUPACN-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide
SMILESC[C@@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C
InChIInChI=1S/C22H23N7O3/c1-13-14(2)29(21(32)16-8-6-10-28(4)12-16)17-18(23-13)24-22(26-20(17)31)25-19(30)15-7-5-9-27(3)11-15/h5-14H,1-4H3,(H-2,23,24,25,26,30,31)/p+2/t13-,14-/m0/s1
InChIKeyDBUKPVKCXJMBPN-KBPBESRZSA-P
MW435.49 g/mol
LogP0.52
Rot. Bonds3

About N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide

N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide (PubChem CID 135589720) has the molecular formula C22H25N7O3+2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide
PubChem CID135589720
Molecular FormulaC22H25N7O3+2
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide
SMILESC[C@@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C
InChIInChI=1S/C22H23N7O3/c1-13-14(2)29(21(32)16-8-6-10-28(4)12-16)17-18(23-13)24-22(26-20(17)31)25-19(30)15-7-5-9-27(3)11-15/h5-14H,1-4H3,(H-2,23,24,25,26,30,31)/p+2/t13-,14-/m0/s1
InChIKeyDBUKPVKCXJMBPN-KBPBESRZSA-P
XLogP0.52
TPSA114.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide (CID 135589720) is N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide is C[C@@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C.
What is the InChIKey of N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide?
The InChIKey is DBUKPVKCXJMBPN-KBPBESRZSA-P. The full InChI is InChI=1S/C22H23N7O3/c1-13-14(2)29(21(32)16-8-6-10-28(4)12-16)17-18(23-13)24-22(26-20(17)31)25-19(30)15-7-5-9-27(3)11-15/h5-14H,1-4H3,(H-2,23,24,25,26,30,31)/p+2/t13-,14-/m0/s1.
What are the key properties of N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide?
N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7S)-6,7-dimethyl-5-(1-methylpyridin-1-ium-3-carbonyl)-4-oxo-3,6,7,8-tetrahydropteridin-2-yl]-1-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 135589720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).