(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol

C14H21N5OS — CID 11404039

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
InChIKeyOVKULNJFRTYROJ-MNOVXSKESA-N
MW307.42 g/mol
LogP1.09
Rot. Bonds5

About (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 11404039) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID11404039
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
InChIKeyOVKULNJFRTYROJ-MNOVXSKESA-N
XLogP1.09
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol (CID 11404039) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol is CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is OVKULNJFRTYROJ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 307.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(ethylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 11404039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).