N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C23H23N7O13S — CID 136601488

IUPACN-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC(O)(O)O)c2Oc2c(O)c(N)c(N)c(O)c2OC(O)(O)O)nc1
InChIInChI=1S/C23H23N7O13S/c1-9-2-3-11(27-8-9)44(39,40)30-20-18(21(43-23(36,37)38)29-19(28-20)10-4-6-26-7-5-10)41-16-14(31)12(24)13(25)15(32)17(16)42-22(33,34)35/h2-8,31-38H,24-25H2,1H3,(H,28,29,30)
InChIKeyGDFCARFRZKPXEL-UHFFFAOYSA-N
MW637.54 g/mol
LogP-1.66
Rot. Bonds10

About N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 136601488) has the molecular formula C23H23N7O13S and a molecular weight of 637.54 g/mol. Its IUPAC name is N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
PubChem CID136601488
Molecular FormulaC23H23N7O13S
Molecular Weight637.54 g/mol
Exact Mass637.11
IUPAC NameN-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC(O)(O)O)c2Oc2c(O)c(N)c(N)c(O)c2OC(O)(O)O)nc1
InChIInChI=1S/C23H23N7O13S/c1-9-2-3-11(27-8-9)44(39,40)30-20-18(21(43-23(36,37)38)29-19(28-20)10-4-6-26-7-5-10)41-16-14(31)12(24)13(25)15(32)17(16)42-22(33,34)35/h2-8,31-38H,24-25H2,1H3,(H,28,29,30)
InChIKeyGDFCARFRZKPXEL-UHFFFAOYSA-N
XLogP-1.66
TPSA339.30 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.54
LogP ≤ 5-1.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The IUPAC name of N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 136601488) is N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)nc(OC(O)(O)O)c2Oc2c(O)c(N)c(N)c(O)c2OC(O)(O)O)nc1.
What is the InChIKey of N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The InChIKey is GDFCARFRZKPXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O13S/c1-9-2-3-11(27-8-9)44(39,40)30-20-18(21(43-23(36,37)38)29-19(28-20)10-4-6-26-7-5-10)41-16-14(31)12(24)13(25)15(32)17(16)42-22(33,34)35/h2-8,31-38H,24-25H2,1H3,(H,28,29,30).
What are the key properties of N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 637.54 g/mol, XLogP of -1.66, 10 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3,4-diamino-2,5-dihydroxy-6-(trihydroxymethoxy)phenoxy]-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 136601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).