(6-aminopurin-9-yl) formate

C6H5N5O2 — CID 57250144

IUPAC(6-aminopurin-9-yl) formate
SMILESNc1ncnc2c1ncn2OC=O
InChIInChI=1S/C6H5N5O2/c7-5-4-6(9-1-8-5)11(2-10-4)13-3-12/h1-3H,(H2,7,8,9)
InChIKeyJFMFCXUCOLAIJF-UHFFFAOYSA-N
MW179.14 g/mol
LogP-1.01
Rot. Bonds2

About (6-aminopurin-9-yl) formate

(6-aminopurin-9-yl) formate (PubChem CID 57250144) has the molecular formula C6H5N5O2 and a molecular weight of 179.14 g/mol. Its IUPAC name is (6-aminopurin-9-yl) formate.

Molecular Properties

Compound Name(6-aminopurin-9-yl) formate
PubChem CID57250144
Molecular FormulaC6H5N5O2
Molecular Weight179.14 g/mol
Exact Mass179.04
IUPAC Name(6-aminopurin-9-yl) formate
SMILESNc1ncnc2c1ncn2OC=O
InChIInChI=1S/C6H5N5O2/c7-5-4-6(9-1-8-5)11(2-10-4)13-3-12/h1-3H,(H2,7,8,9)
InChIKeyJFMFCXUCOLAIJF-UHFFFAOYSA-N
XLogP-1.01
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-aminopurin-9-yl) acetate
CID 57119110
9-phosphorosopurin-6-amine
CID 57110561
sodium;(6-aminopurin-9-yl) phosphono hydrogen phosphate;hydride
CID 173307525
[(E)-4-(6-aminopurin-9-yl)oxybut-1-enyl]phosphonic acid
CID 6474323
9-[4,6-bis(6-aminopurin-9-yl)-1,3,5-triazin-2-yl]purin-6-amine
CID 102192385
1-(6-aminopurin-9-yl)ethanone
CID 56662952
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
(6-aminopurin-9-yl) (2S)-2,6-diaminohexanoate
CID 174798774
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(6-aminopurin-9-yl)urea
CID 57269838
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282

Frequently Asked Questions

What is the IUPAC name of (6-aminopurin-9-yl) formate?
The IUPAC name of (6-aminopurin-9-yl) formate (CID 57250144) is (6-aminopurin-9-yl) formate.
What is the SMILES notation for (6-aminopurin-9-yl) formate?
The canonical SMILES for (6-aminopurin-9-yl) formate is Nc1ncnc2c1ncn2OC=O.
What is the InChIKey of (6-aminopurin-9-yl) formate?
The InChIKey is JFMFCXUCOLAIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2/c7-5-4-6(9-1-8-5)11(2-10-4)13-3-12/h1-3H,(H2,7,8,9).
What are the key properties of (6-aminopurin-9-yl) formate?
(6-aminopurin-9-yl) formate has a molecular weight of 179.14 g/mol, XLogP of -1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminopurin-9-yl) formate is sourced from PubChem (CID 57250144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).