(4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol

C19H25N5OS — CID 70999065

IUPAC(4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c1NCC2CN1CC(O)[C@@H](CSCc2ccccc2)C1
InChIInChI=1S/C19H25N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-5,12,14-16,21,25H,6-11H2,(H2,20,22,23)/t14?,15-,16?/m1/s1
InChIKeyNEULMDVCVSPLQJ-HWOWSKLDSA-N
MW371.51 g/mol
LogP1.79
Rot. Bonds6

About (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol

(4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 70999065) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID70999065
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name(4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c1NCC2CN1CC(O)[C@@H](CSCc2ccccc2)C1
InChIInChI=1S/C19H25N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-5,12,14-16,21,25H,6-11H2,(H2,20,22,23)/t14?,15-,16?/m1/s1
InChIKeyNEULMDVCVSPLQJ-HWOWSKLDSA-N
XLogP1.79
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol (CID 70999065) is (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol is Nc1ncnc2c1NCC2CN1CC(O)[C@@H](CSCc2ccccc2)C1.
What is the InChIKey of (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is NEULMDVCVSPLQJ-HWOWSKLDSA-N. The full InChI is InChI=1S/C19H25N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-5,12,14-16,21,25H,6-11H2,(H2,20,22,23)/t14?,15-,16?/m1/s1.
What are the key properties of (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol?
(4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 371.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4-amino-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70999065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).