(2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

C12H17N5O3 — CID 102574640

IUPAC(2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c(C[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C12H17N5O3/c13-12-9-8(15-4-16-12)5(2-14-9)1-6-10(19)11(20)7(3-18)17-6/h2,4,6-7,10-11,14,17-20H,1,3H2,(H2,13,15,16)/t6-,7+,10-,11+/m0/s1
InChIKeyQIGOFLTZTAXOMN-HLQDMEJYSA-N
MW279.30 g/mol
LogP-1.86
Rot. Bonds3

About (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 102574640) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID102574640
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name(2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c(C[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C12H17N5O3/c13-12-9-8(15-4-16-12)5(2-14-9)1-6-10(19)11(20)7(3-18)17-6/h2,4,6-7,10-11,14,17-20H,1,3H2,(H2,13,15,16)/t6-,7+,10-,11+/m0/s1
InChIKeyQIGOFLTZTAXOMN-HLQDMEJYSA-N
XLogP-1.86
TPSA140.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 102574640) is (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1ncnc2c(C[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is QIGOFLTZTAXOMN-HLQDMEJYSA-N. The full InChI is InChI=1S/C12H17N5O3/c13-12-9-8(15-4-16-12)5(2-14-9)1-6-10(19)11(20)7(3-18)17-6/h2,4,6-7,10-11,14,17-20H,1,3H2,(H2,13,15,16)/t6-,7+,10-,11+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 279.30 g/mol, XLogP of -1.86, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 102574640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).