7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C12H16N4O3S — CID 135509131

IUPAC7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8+,10-,11+/m1/s1
InChIKeyCEGIKIXYDFDYDN-RXDXJJGDSA-N
MW296.35 g/mol
LogP-0.65
Rot. Bonds3

About 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135509131) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135509131
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8+,10-,11+/m1/s1
InChIKeyCEGIKIXYDFDYDN-RXDXJJGDSA-N
XLogP-0.65
TPSA114.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135509131) is 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CSC[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,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is CEGIKIXYDFDYDN-RXDXJJGDSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8+,10-,11+/m1/s1.
What are the key properties of 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 296.35 g/mol, XLogP of -0.65, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).