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

C18H20ClN5OS — CID 50997762

IUPAC1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)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)
InChIKeyMZZBHZOHYGEGEE-UHFFFAOYSA-N
MW389.91 g/mol
LogP2.78
Rot. Bonds5

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

1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (PubChem CID 50997762) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
PubChem CID50997762
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)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)
InChIKeyMZZBHZOHYGEGEE-UHFFFAOYSA-N
XLogP2.78
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
CID 656970
(3R,4S)-1-((4-amino-5H-pyrrolo(3,2-d)pyrimidin-7-yl)methyl)-4-((benzylsulfanyl)methyl)pyrrolidin-3-ol
CID 10067695
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
CID 11393519
LJ-2698
CID 16735504
(3r,4s)-1-[(4-Amino-5h-Pyrrolo[3,2-D]pyrimidin-7-Yl)methyl]-4-{[(4-Chlorophenyl)sulfanyl]methyl}pyrrolidin-3-Ol
CID 9952319
ImmA-pClPh
CID 10216037
(3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthio-methyl-3-hydroxypyrrolidine
CID 11404039
DADMe-ImmA-Bn
CID 44398711
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol;hydrochloride
CID 45261539
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
CID 137551968
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol
CID 138753333
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pent-4-ynylsulfanylmethyl)pyrrolidin-3-ol
CID 138753334

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (CID 50997762) is 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is Nc1ncnc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12.
What is the InChIKey of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The InChIKey is MZZBHZOHYGEGEE-UHFFFAOYSA-N. 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).
What are the key properties of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol has a molecular weight of 389.91 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 50997762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).