bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide

C10H18I2N10O5 — CID 135724792

IUPACbis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
SMILESI.I.Nc1nc2nc[nH]c2c(=O)[nH]1.Nc1nc2nc[nH]c2c(=O)[nH]1.O.O.O
InChIInChI=1S/2C5H5N5O.2HI.3H2O/c2*6-5-9-3-2(4(11)10-5)7-1-8-3;;;;;/h2*1H,(H4,6,7,8,9,10,11);2*1H;3*1H2
InChIKeyPARVYVORZYNDIK-UHFFFAOYSA-N
MW612.13 g/mol
LogP-2.78
Rot. Bonds

About bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide

bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide (PubChem CID 135724792) has the molecular formula C10H18I2N10O5 and a molecular weight of 612.13 g/mol. Its IUPAC name is bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide.

Molecular Properties

Compound Namebis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
PubChem CID135724792
Molecular FormulaC10H18I2N10O5
Molecular Weight612.13 g/mol
Exact Mass611.96
IUPAC Namebis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
SMILESI.I.Nc1nc2nc[nH]c2c(=O)[nH]1.Nc1nc2nc[nH]c2c(=O)[nH]1.O.O.O
InChIInChI=1S/2C5H5N5O.2HI.3H2O/c2*6-5-9-3-2(4(11)10-5)7-1-8-3;;;;;/h2*1H,(H4,6,7,8,9,10,11);2*1H;3*1H2
InChIKeyPARVYVORZYNDIK-UHFFFAOYSA-N
XLogP-2.78
TPSA295.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 160674517
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2-amino-1,7-dihydropurin-6-one;(1R)-3-(hydroxymethyl)bicyclo[2.1.0]pentane-1,2,5-triol
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Frequently Asked Questions

What is the IUPAC name of bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide?
The IUPAC name of bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide (CID 135724792) is bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide.
What is the SMILES notation for bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide?
The canonical SMILES for bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide is I.I.Nc1nc2nc[nH]c2c(=O)[nH]1.Nc1nc2nc[nH]c2c(=O)[nH]1.O.O.O.
What is the InChIKey of bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide?
The InChIKey is PARVYVORZYNDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N5O.2HI.3H2O/c2*6-5-9-3-2(4(11)10-5)7-1-8-3;;;;;/h2*1H,(H4,6,7,8,9,10,11);2*1H;3*1H2.
What are the key properties of bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide?
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide has a molecular weight of 612.13 g/mol, XLogP of -2.78, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide is sourced from PubChem (CID 135724792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).