(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol

C12H18N5O3+ — CID 78225959

IUPAC(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILESNc1ncnc2c(C[NH+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12
InChIInChI=1S/C12H17N5O3/c13-12-10-9(15-5-16-12)6(1-14-10)2-17-3-8(19)11(20)7(17)4-18/h1,5,7-8,11,14,18-20H,2-4H2,(H2,13,15,16)/p+1/t7-,8+,11-/m1/s1
InChIKeyRCLRGJMFVIDWTM-VHSKPIJISA-O
MW280.31 g/mol
LogP-2.98
Rot. Bonds3

About (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol

(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol (PubChem CID 78225959) has the molecular formula C12H18N5O3+ and a molecular weight of 280.31 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
PubChem CID78225959
Molecular FormulaC12H18N5O3+
Molecular Weight280.31 g/mol
Exact Mass280.14
IUPAC Name(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILESNc1ncnc2c(C[NH+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12
InChIInChI=1S/C12H17N5O3/c13-12-10-9(15-5-16-12)6(1-14-10)2-17-3-8(19)11(20)7(17)4-18/h1,5,7-8,11,14,18-20H,2-4H2,(H2,13,15,16)/p+1/t7-,8+,11-/m1/s1
InChIKeyRCLRGJMFVIDWTM-VHSKPIJISA-O
XLogP-2.98
TPSA132.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.31
LogP ≤ 5-2.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol?
The IUPAC name of (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol (CID 78225959) is (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol?
The canonical SMILES for (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol is Nc1ncnc2c(C[NH+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12.
What is the InChIKey of (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol?
The InChIKey is RCLRGJMFVIDWTM-VHSKPIJISA-O. The full InChI is InChI=1S/C12H17N5O3/c13-12-10-9(15-5-16-12)6(1-14-10)2-17-3-8(19)11(20)7(17)4-18/h1,5,7-8,11,14,18-20H,2-4H2,(H2,13,15,16)/p+1/t7-,8+,11-/m1/s1.
What are the key properties of (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol?
(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol has a molecular weight of 280.31 g/mol, XLogP of -2.98, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol is sourced from PubChem (CID 78225959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).