[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate

C13H15N5O7 — CID 90008224

IUPAC[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate
SMILESNc1ncnc2c([C@@H]3N[C@@H](CO)[C@H](OC(=O)O)[C@@H]3OC(=O)O)c[nH]c12
InChIInChI=1S/C13H15N5O7/c14-11-8-6(16-3-17-11)4(1-15-8)7-10(25-13(22)23)9(24-12(20)21)5(2-19)18-7/h1,3,5,7,9-10,15,18-19H,2H2,(H,20,21)(H,22,23)(H2,14,16,17)/t5-,7-,9-,10+/m0/s1
InChIKeyPXVKOPAIFVNCEQ-ZGDSCGAWSA-N
MW353.29 g/mol
LogP-0.33
Rot. Bonds4

About [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate

[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate (PubChem CID 90008224) has the molecular formula C13H15N5O7 and a molecular weight of 353.29 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate
PubChem CID90008224
Molecular FormulaC13H15N5O7
Molecular Weight353.29 g/mol
Exact Mass353.10
IUPAC Name[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate
SMILESNc1ncnc2c([C@@H]3N[C@@H](CO)[C@H](OC(=O)O)[C@@H]3OC(=O)O)c[nH]c12
InChIInChI=1S/C13H15N5O7/c14-11-8-6(16-3-17-11)4(1-15-8)7-10(25-13(22)23)9(24-12(20)21)5(2-19)18-7/h1,3,5,7,9-10,15,18-19H,2H2,(H,20,21)(H,22,23)(H2,14,16,17)/t5-,7-,9-,10+/m0/s1
InChIKeyPXVKOPAIFVNCEQ-ZGDSCGAWSA-N
XLogP-0.33
TPSA192.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate?
The IUPAC name of [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate (CID 90008224) is [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate?
The canonical SMILES for [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate is Nc1ncnc2c([C@@H]3N[C@@H](CO)[C@H](OC(=O)O)[C@@H]3OC(=O)O)c[nH]c12.
What is the InChIKey of [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate?
The InChIKey is PXVKOPAIFVNCEQ-ZGDSCGAWSA-N. The full InChI is InChI=1S/C13H15N5O7/c14-11-8-6(16-3-17-11)4(1-15-8)7-10(25-13(22)23)9(24-12(20)21)5(2-19)18-7/h1,3,5,7,9-10,15,18-19H,2H2,(H,20,21)(H,22,23)(H2,14,16,17)/t5-,7-,9-,10+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate?
[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 353.29 g/mol, XLogP of -0.33, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 90008224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).