[(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate

C17H21N4O9P — CID 91971622

IUPAC[(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/i2D3
InChIKeyFVTCRASFADXXNN-VMNLMVJWSA-N
MW459.37 g/mol
LogP-1.61
Rot. Bonds8

About [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate

[(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate (PubChem CID 91971622) has the molecular formula C17H21N4O9P and a molecular weight of 459.37 g/mol. Its IUPAC name is [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate
PubChem CID91971622
Molecular FormulaC17H21N4O9P
Molecular Weight459.37 g/mol
Exact Mass459.12
IUPAC Name[(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate
SMILES[2H]C([2H])([2H])c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/i2D3
InChIKeyFVTCRASFADXXNN-VMNLMVJWSA-N
XLogP-1.61
TPSA208.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate (CID 91971622) is [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate is [2H]C([2H])([2H])c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate?
The InChIKey is FVTCRASFADXXNN-VMNLMVJWSA-N. The full InChI is InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1/i2D3.
What are the key properties of [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate?
[(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate has a molecular weight of 459.37 g/mol, XLogP of -1.61, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(trideuteriomethyl)benzo[g]pteridin-10-yl]pentyl] dihydrogen phosphate is sourced from PubChem (CID 91971622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).