(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol

C14H23N5O2S — CID 90059719

IUPAC(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol
SMILESC[C@@H](O)[C@H](CNCc1c[nH]c2c(N)ncnc12)CSCCO
InChIInChI=1S/C14H23N5O2S/c1-9(21)11(7-22-3-2-20)5-16-4-10-6-17-13-12(10)18-8-19-14(13)15/h6,8-9,11,16-17,20-21H,2-5,7H2,1H3,(H2,15,18,19)/t9-,11-/m1/s1
InChIKeyLOTHSPVQVLDLED-MWLCHTKSSA-N
MW325.44 g/mol
LogP0.35
Rot. Bonds9

About (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol

(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol (PubChem CID 90059719) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol
PubChem CID90059719
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol
SMILESC[C@@H](O)[C@H](CNCc1c[nH]c2c(N)ncnc12)CSCCO
InChIInChI=1S/C14H23N5O2S/c1-9(21)11(7-22-3-2-20)5-16-4-10-6-17-13-12(10)18-8-19-14(13)15/h6,8-9,11,16-17,20-21H,2-5,7H2,1H3,(H2,15,18,19)/t9-,11-/m1/s1
InChIKeyLOTHSPVQVLDLED-MWLCHTKSSA-N
XLogP0.35
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 50.35
H-Bond Donors ≤ 55
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 (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol?
The IUPAC name of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol (CID 90059719) is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol?
The canonical SMILES for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol is C[C@@H](O)[C@H](CNCc1c[nH]c2c(N)ncnc12)CSCCO.
What is the InChIKey of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol?
The InChIKey is LOTHSPVQVLDLED-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-9(21)11(7-22-3-2-20)5-16-4-10-6-17-13-12(10)18-8-19-14(13)15/h6,8-9,11,16-17,20-21H,2-5,7H2,1H3,(H2,15,18,19)/t9-,11-/m1/s1.
What are the key properties of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol?
(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol has a molecular weight of 325.44 g/mol, XLogP of 0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol is sourced from PubChem (CID 90059719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).