7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C14H20N4O3 — CID 135981960

IUPAC7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N4O3/c1-2-3-4-8-12(19)13(20)10(18-8)7-5-15-11-9(7)16-6-17-14(11)21/h5-6,8,10,12-13,15,18-20H,2-4H2,1H3,(H,16,17,21)/t8-,10+,12-,13+/m1/s1
InChIKeyCRKGMCCPOPSVBK-LGOOBZPGSA-N
MW292.34 g/mol
LogP0.18
Rot. Bonds4

About 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135981960) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135981960
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H20N4O3/c1-2-3-4-8-12(19)13(20)10(18-8)7-5-15-11-9(7)16-6-17-14(11)21/h5-6,8,10,12-13,15,18-20H,2-4H2,1H3,(H,16,17,21)/t8-,10+,12-,13+/m1/s1
InChIKeyCRKGMCCPOPSVBK-LGOOBZPGSA-N
XLogP0.18
TPSA114.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 135509110
7-[(2S,3R,5R)-3-hydroxy-5-methylpyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 142985341
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-propylpyrrolidine-3,4-diol
CID 10171596
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-ethylpyrrolidine-3,4-diol
CID 21044337
7-[(5S,6R)-5,6-dihydroxypiperidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 163928711
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135546509
7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136641542
(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol
CID 11738816
7-(butylaminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600944
7-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 158298338
(2S,3R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58682811

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135981960) is 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CCCC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is CRKGMCCPOPSVBK-LGOOBZPGSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-2-3-4-8-12(19)13(20)10(18-8)7-5-15-11-9(7)16-6-17-14(11)21/h5-6,8,10,12-13,15,18-20H,2-4H2,1H3,(H,16,17,21)/t8-,10+,12-,13+/m1/s1.
What are the key properties of 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 292.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R,5R)-5-butyl-3,4-dihydroxypyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135981960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).