6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one

C14H17N5O2 — CID 166306850

IUPAC6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one
SMILESO=c1[nH]cnc2ncc(N3C[C@@H](CO)[C@H](C4CC4)C3)nc12
InChIInChI=1S/C14H17N5O2/c20-6-9-4-19(5-10(9)8-1-2-8)11-3-15-13-12(18-11)14(21)17-7-16-13/h3,7-10,20H,1-2,4-6H2,(H,15,16,17,21)/t9-,10-/m0/s1
InChIKeyGLYVGWHIPFUFFB-UWVGGRQHSA-N
MW287.32 g/mol
LogP0.17
Rot. Bonds3

About 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one

6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one (PubChem CID 166306850) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one
PubChem CID166306850
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one
SMILESO=c1[nH]cnc2ncc(N3C[C@@H](CO)[C@H](C4CC4)C3)nc12
InChIInChI=1S/C14H17N5O2/c20-6-9-4-19(5-10(9)8-1-2-8)11-3-15-13-12(18-11)14(21)17-7-16-13/h3,7-10,20H,1-2,4-6H2,(H,15,16,17,21)/t9-,10-/m0/s1
InChIKeyGLYVGWHIPFUFFB-UWVGGRQHSA-N
XLogP0.17
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1R,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
CID 136646470
6-methoxy-3H-pteridin-4-one
CID 135742619
3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136865363
5-bromo-4-[3-(hydroxymethyl)azetidin-1-yl]-1H-pyrimidin-6-one
CID 136979756
8-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136663246
3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137198958
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136979809
9-[(2R,5S)-5-(hydroxymethyl)-2-octyloxolan-2-yl]-1H-purin-6-one
CID 141113283
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136958068

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one?
The IUPAC name of 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one (CID 166306850) is 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one.
What is the SMILES notation for 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one?
The canonical SMILES for 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one is O=c1[nH]cnc2ncc(N3C[C@@H](CO)[C@H](C4CC4)C3)nc12.
What is the InChIKey of 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one?
The InChIKey is GLYVGWHIPFUFFB-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-6-9-4-19(5-10(9)8-1-2-8)11-3-15-13-12(18-11)14(21)17-7-16-13/h3,7-10,20H,1-2,4-6H2,(H,15,16,17,21)/t9-,10-/m0/s1.
What are the key properties of 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one?
6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one has a molecular weight of 287.32 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-cyclopropyl-4-(hydroxymethyl)pyrrolidin-1-yl]-3H-pteridin-4-one is sourced from PubChem (CID 166306850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).