(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid

C15H21N5O5S — CID 90135144

IUPAC(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid
SMILESCSCC1[C@H](O)CCN1Cc1c[nH]c2c(N)ncnc12.O=C(O)C(=O)O
InChIInChI=1S/C13H19N5OS.C2H2O4/c1-20-6-9-10(19)2-3-18(9)5-8-4-15-12-11(8)16-7-17-13(12)14;3-1(4)2(5)6/h4,7,9-10,15,19H,2-3,5-6H2,1H3,(H2,14,16,17);(H,3,4)(H,5,6)/t9?,10-;/m1./s1
InChIKeyRGKWBVIMCZZLLG-FJYJDOHQSA-N
MW383.43 g/mol
LogP-0.01
Rot. Bonds4

About (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid

(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid (PubChem CID 90135144) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid.

Molecular Properties

Compound Name(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid
PubChem CID90135144
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid
SMILESCSCC1[C@H](O)CCN1Cc1c[nH]c2c(N)ncnc12.O=C(O)C(=O)O
InChIInChI=1S/C13H19N5OS.C2H2O4/c1-20-6-9-10(19)2-3-18(9)5-8-4-15-12-11(8)16-7-17-13(12)14;3-1(4)2(5)6/h4,7,9-10,15,19H,2-3,5-6H2,1H3,(H2,14,16,17);(H,3,4)(H,5,6)/t9?,10-;/m1./s1
InChIKeyRGKWBVIMCZZLLG-FJYJDOHQSA-N
XLogP-0.01
TPSA165.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid?
The IUPAC name of (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid (CID 90135144) is (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid.
What is the SMILES notation for (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid?
The canonical SMILES for (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid is CSCC1[C@H](O)CCN1Cc1c[nH]c2c(N)ncnc12.O=C(O)C(=O)O.
What is the InChIKey of (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid?
The InChIKey is RGKWBVIMCZZLLG-FJYJDOHQSA-N. The full InChI is InChI=1S/C13H19N5OS.C2H2O4/c1-20-6-9-10(19)2-3-18(9)5-8-4-15-12-11(8)16-7-17-13(12)14;3-1(4)2(5)6/h4,7,9-10,15,19H,2-3,5-6H2,1H3,(H2,14,16,17);(H,3,4)(H,5,6)/t9?,10-;/m1./s1.
What are the key properties of (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid?
(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid has a molecular weight of 383.43 g/mol, XLogP of -0.01, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid is sourced from PubChem (CID 90135144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).