(3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

C14H20N4OS — CID 58230413

IUPAC(3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(CC2=CCc3c(N)ncnc32)C[C@H]1O
InChIInChI=1S/C14H20N4OS/c1-20-7-10-5-18(6-12(10)19)4-9-2-3-11-13(9)16-8-17-14(11)15/h2,8,10,12,19H,3-7H2,1H3,(H2,15,16,17)/t10-,12-/m1/s1
InChIKeyFCFKGXGLYZHMDT-ZYHUDNBSSA-N
MW292.41 g/mol
LogP0.65
Rot. Bonds4

About (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

(3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 58230413) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID58230413
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name(3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(CC2=CCc3c(N)ncnc32)C[C@H]1O
InChIInChI=1S/C14H20N4OS/c1-20-7-10-5-18(6-12(10)19)4-9-2-3-11-13(9)16-8-17-14(11)15/h2,8,10,12,19H,3-7H2,1H3,(H2,15,16,17)/t10-,12-/m1/s1
InChIKeyFCFKGXGLYZHMDT-ZYHUDNBSSA-N
XLogP0.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol (CID 58230413) is (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol is CSC[C@H]1CN(CC2=CCc3c(N)ncnc32)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is FCFKGXGLYZHMDT-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-20-7-10-5-18(6-12(10)19)4-9-2-3-11-13(9)16-8-17-14(11)15/h2,8,10,12,19H,3-7H2,1H3,(H2,15,16,17)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
(3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 292.41 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 58230413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).