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

C16H25N5OS — CID 73213610

IUPAC(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
InChIInChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13-/m1/s1
InChIKeyLTSUEVPGSXUJHT-CHWSQXEVSA-N
MW335.48 g/mol
LogP1.87
Rot. Bonds7

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

(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 73213610) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID73213610
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
SMILESCCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
InChIInChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13-/m1/s1
InChIKeyLTSUEVPGSXUJHT-CHWSQXEVSA-N
XLogP1.87
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.87
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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Related Compounds

1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 72829752
(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol
CID 147240131
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
CID 73213975
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-pentylpyrrolidin-3-ol
CID 123651063
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
CID 10067695
7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol
CID 123905548
N-[7-[[3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]hexanamide
CID 178134587
2-ethyl-N-[7-[[3-(ethylsulfanylmethyl)-4-hydroxypyrrolidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]butanamide
CID 178134584
(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
CID 155567171
(3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 158498747
(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid
CID 90135144

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol (CID 73213610) is (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol is CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is LTSUEVPGSXUJHT-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 335.48 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 73213610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).