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

C16H19N7OS — CID 155521487

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CSc4ncccn4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C16H19N7OS/c17-15-14-13(21-9-22-15)10(4-20-14)5-23-6-11(12(24)7-23)8-25-16-18-2-1-3-19-16/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
InChIKeyAIJJPCYAYWUQQZ-NEPJUHHUSA-N
MW357.44 g/mol
LogP0.92
Rot. Bonds5

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

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 155521487) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID155521487
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CSc4ncccn4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C16H19N7OS/c17-15-14-13(21-9-22-15)10(4-20-14)5-23-6-11(12(24)7-23)8-25-16-18-2-1-3-19-16/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
InChIKeyAIJJPCYAYWUQQZ-NEPJUHHUSA-N
XLogP0.92
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol (CID 155521487) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol is Nc1ncnc2c(CN3C[C@H](CSc4ncccn4)[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-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is AIJJPCYAYWUQQZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19N7OS/c17-15-14-13(21-9-22-15)10(4-20-14)5-23-6-11(12(24)7-23)8-25-16-18-2-1-3-19-16/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 357.44 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155521487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).