8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione

C17H24N6O5S — CID 171348208

IUPAC8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n([C@@H]4CCC[C@H]4O)c3n2)CC1
InChIInChI=1S/C17H24N6O5S/c1-29(27,28)22-7-5-10(6-8-22)19-17-18-9-11-14(21-17)23(16(26)15(25)20-11)12-3-2-4-13(12)24/h9-10,12-13,24H,2-8H2,1H3,(H,20,25)(H,18,19,21)/t12-,13-/m1/s1
InChIKeyAYIAADJCNZOSHJ-CHWSQXEVSA-N
MW424.48 g/mol
LogP-0.60
Rot. Bonds4

About 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione

8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (PubChem CID 171348208) has the molecular formula C17H24N6O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
PubChem CID171348208
Molecular FormulaC17H24N6O5S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC Name8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n([C@@H]4CCC[C@H]4O)c3n2)CC1
InChIInChI=1S/C17H24N6O5S/c1-29(27,28)22-7-5-10(6-8-22)19-17-18-9-11-14(21-17)23(16(26)15(25)20-11)12-3-2-4-13(12)24/h9-10,12-13,24H,2-8H2,1H3,(H,20,25)(H,18,19,21)/t12-,13-/m1/s1
InChIKeyAYIAADJCNZOSHJ-CHWSQXEVSA-N
XLogP-0.60
TPSA150.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-Cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171343229
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione
CID 171344335
8-Cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
CID 171345208
8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171349420
4-[(8-cyclopentyl-6,7-dioxo-5H-pteridin-2-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 171349598
8-Cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171350176
8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171350617
8-Cyclopentyl-6-(ethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171354290
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione
CID 171354577
8-Cyclopentyl-2-(ethylamino)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171355003
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171355482
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione
CID 171357253

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The IUPAC name of 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (CID 171348208) is 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.
What is the SMILES notation for 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The canonical SMILES for 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is CS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n([C@@H]4CCC[C@H]4O)c3n2)CC1.
What is the InChIKey of 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The InChIKey is AYIAADJCNZOSHJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N6O5S/c1-29(27,28)22-7-5-10(6-8-22)19-17-18-9-11-14(21-17)23(16(26)15(25)20-11)12-3-2-4-13(12)24/h9-10,12-13,24H,2-8H2,1H3,(H,20,25)(H,18,19,21)/t12-,13-/m1/s1.
What are the key properties of 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione has a molecular weight of 424.48 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is sourced from PubChem (CID 171348208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).