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

C15H19N5OS — CID 138753333

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol
SMILESC#CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1
InChIKeyMQJBNGGMAUMWEV-NEPJUHHUSA-N
MW317.42 g/mol
LogP0.70
Rot. Bonds5

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

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 138753333) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID138753333
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol
SMILESC#CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1
InChIKeyMQJBNGGMAUMWEV-NEPJUHHUSA-N
XLogP0.70
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(1S)-1-(9-Deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-5-methylthio-D-ribitol
CID 446609
(3r,4s)-1-[(4-Amino-5h-Pyrrolo[3,2-D]pyrimidin-7-Yl)methyl]-4-{[(4-Chlorophenyl)sulfanyl]methyl}pyrrolidin-3-Ol
CID 9952319
(3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthio-methyl-3-hydroxypyrrolidine
CID 11404039
[1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-3-[(methylsulfanyl)methyl]azetidin-3-yl]methanol
CID 24799124
7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125
DADMe-ImmA-Bn
CID 44398711
ImmA-Et
CID 21044338
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(ethylsulfanylmethyl)pyrrolidine-3,4-diol;hydrochloride
CID 45261550
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol (CID 138753333) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol is C#CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is MQJBNGGMAUMWEV-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/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-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 317.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 138753333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).