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

C17H27N5OS — CID 147240131

IUPAC(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
InChIInChI=1S/C17H27N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h6,11,13-14,19,23H,2-5,7-10H2,1H3,(H2,18,20,21)/t13-,14?/m1/s1
InChIKeyCKPIFJRPWDBMLU-KWCCSABGSA-N
MW349.50 g/mol
LogP2.26
Rot. Bonds8

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

(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 147240131) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID147240131
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
InChIInChI=1S/C17H27N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h6,11,13-14,19,23H,2-5,7-10H2,1H3,(H2,18,20,21)/t13-,14?/m1/s1
InChIKeyCKPIFJRPWDBMLU-KWCCSABGSA-N
XLogP2.26
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol (CID 147240131) is (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol is CCCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)CC1O.
What is the InChIKey of (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is CKPIFJRPWDBMLU-KWCCSABGSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h6,11,13-14,19,23H,2-5,7-10H2,1H3,(H2,18,20,21)/t13-,14?/m1/s1.
What are the key properties of (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol?
(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 349.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 147240131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).