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

C15H23N5O2S — CID 73213975

IUPAC(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
SMILESCOCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
InChIInChI=1S/C15H23N5O2S/c1-22-2-3-23-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h4,9,11-12,17,21H,2-3,5-8H2,1H3,(H2,16,18,19)/t11-,12-/m1/s1
InChIKeyJCCMQBOBHRPZEK-VXGBXAGGSA-N
MW337.45 g/mol
LogP0.71
Rot. Bonds7

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

(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 73213975) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID73213975
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
SMILESCOCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
InChIInChI=1S/C15H23N5O2S/c1-22-2-3-23-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h4,9,11-12,17,21H,2-3,5-8H2,1H3,(H2,16,18,19)/t11-,12-/m1/s1
InChIKeyJCCMQBOBHRPZEK-VXGBXAGGSA-N
XLogP0.71
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol (CID 73213975) is (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol is COCCSC[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-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is JCCMQBOBHRPZEK-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-22-2-3-23-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h4,9,11-12,17,21H,2-3,5-8H2,1H3,(H2,16,18,19)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol?
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 337.45 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 73213975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).