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

C18H21ClN5OS+ — CID 122707103

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol
SMILESNc1ncnc2c(C[NH+]3C[C@H](CSc4ccc(Cl)cc4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/p+1/t12-,15+/m1/s1
InChIKeyMZZBHZOHYGEGEE-DOMZBBRYSA-O
MW390.92 g/mol
LogP1.36
Rot. Bonds5

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

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol (PubChem CID 122707103) has the molecular formula C18H21ClN5OS+ and a molecular weight of 390.92 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol
PubChem CID122707103
Molecular FormulaC18H21ClN5OS+
Molecular Weight390.92 g/mol
Exact Mass390.11
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol
SMILESNc1ncnc2c(C[NH+]3C[C@H](CSc4ccc(Cl)cc4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/p+1/t12-,15+/m1/s1
InChIKeyMZZBHZOHYGEGEE-DOMZBBRYSA-O
XLogP1.36
TPSA92.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol (CID 122707103) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol is Nc1ncnc2c(C[NH+]3C[C@H](CSc4ccc(Cl)cc4)[C@@H](O)C3)c[nH]c12.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol?
The InChIKey is MZZBHZOHYGEGEE-DOMZBBRYSA-O. The full InChI is InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/p+1/t12-,15+/m1/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol has a molecular weight of 390.92 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-1-ium-3-ol is sourced from PubChem (CID 122707103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).