disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

C27H21N6Na2O6PS — CID 86303432

IUPACdisodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESCSc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.[Na+].[Na+]
InChIInChI=1S/C27H23N6O6PS.2Na/c1-27(2,14-28)17-5-7-18(8-6-17)33-24-19(25(34)32(26(33)35)15-39-40(36,37)38)13-29-21-10-9-20(31-23(21)24)16-4-11-22(41-3)30-12-16;;/h4-13H,15H2,1-3H3,(H2,36,37,38);;/q;2*+1/p-2
InChIKeyMBUSWPASWBFDCV-UHFFFAOYSA-L
MW634.52 g/mol
LogP-3.51
Rot. Bonds7

About disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 86303432) has the molecular formula C27H21N6Na2O6PS and a molecular weight of 634.52 g/mol. Its IUPAC name is disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
PubChem CID86303432
Molecular FormulaC27H21N6Na2O6PS
Molecular Weight634.52 g/mol
Exact Mass634.08
IUPAC Namedisodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESCSc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.[Na+].[Na+]
InChIInChI=1S/C27H23N6O6PS.2Na/c1-27(2,14-28)17-5-7-18(8-6-17)33-24-19(25(34)32(26(33)35)15-39-40(36,37)38)13-29-21-10-9-20(31-23(21)24)16-4-11-22(41-3)30-12-16;;/h4-13H,15H2,1-3H3,(H2,36,37,38);;/q;2*+1/p-2
InChIKeyMBUSWPASWBFDCV-UHFFFAOYSA-L
XLogP-3.51
TPSA178.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.52
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The IUPAC name of disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 86303432) is disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.
What is the SMILES notation for disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The canonical SMILES for disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is CSc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.[Na+].[Na+].
What is the InChIKey of disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The InChIKey is MBUSWPASWBFDCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H23N6O6PS.2Na/c1-27(2,14-28)17-5-7-18(8-6-17)33-24-19(25(34)32(26(33)35)15-39-40(36,37)38)13-29-21-10-9-20(31-23(21)24)16-4-11-22(41-3)30-12-16;;/h4-13H,15H2,1-3H3,(H2,36,37,38);;/q;2*+1/p-2.
What are the key properties of disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate has a molecular weight of 634.52 g/mol, XLogP of -3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[1-[4-(2-cyanopropan-2-yl)phenyl]-9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is sourced from PubChem (CID 86303432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).