[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane

C16H26ClN5O5P2S2+2 — CID 159939333

IUPAC[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane
SMILESC.C[P+](=O)C1OC(CO)CS1.C[P+](=O)C1OC(Cn2cnc3c(Cl)nc(N)nc32)CS1
InChIInChI=1S/C10H12ClN5O2PS.C5H10O3PS.CH4/c1-19(17)10-18-5(3-20-10)2-16-4-13-6-7(11)14-9(12)15-8(6)16;1-9(7)5-8-4(2-6)3-10-5;/h4-5,10H,2-3H2,1H3,(H2,12,14,15);4-6H,2-3H2,1H3;1H4/q2*+1;
InChIKeyAJMQJHFTKCEOKE-UHFFFAOYSA-N
MW529.95 g/mol
LogP3.42
Rot. Bonds5

About [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane

[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane (PubChem CID 159939333) has the molecular formula C16H26ClN5O5P2S2+2 and a molecular weight of 529.95 g/mol. Its IUPAC name is [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane.

Molecular Properties

Compound Name[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane
PubChem CID159939333
Molecular FormulaC16H26ClN5O5P2S2+2
Molecular Weight529.95 g/mol
Exact Mass529.05
IUPAC Name[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane
SMILESC.C[P+](=O)C1OC(CO)CS1.C[P+](=O)C1OC(Cn2cnc3c(Cl)nc(N)nc32)CS1
InChIInChI=1S/C10H12ClN5O2PS.C5H10O3PS.CH4/c1-19(17)10-18-5(3-20-10)2-16-4-13-6-7(11)14-9(12)15-8(6)16;1-9(7)5-8-4(2-6)3-10-5;/h4-5,10H,2-3H2,1H3,(H2,12,14,15);4-6H,2-3H2,1H3;1H4/q2*+1;
InChIKeyAJMQJHFTKCEOKE-UHFFFAOYSA-N
XLogP3.42
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane?
The IUPAC name of [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane (CID 159939333) is [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane.
What is the SMILES notation for [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane?
The canonical SMILES for [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane is C.C[P+](=O)C1OC(CO)CS1.C[P+](=O)C1OC(Cn2cnc3c(Cl)nc(N)nc32)CS1.
What is the InChIKey of [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane?
The InChIKey is AJMQJHFTKCEOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2PS.C5H10O3PS.CH4/c1-19(17)10-18-5(3-20-10)2-16-4-13-6-7(11)14-9(12)15-8(6)16;1-9(7)5-8-4(2-6)3-10-5;/h4-5,10H,2-3H2,1H3,(H2,12,14,15);4-6H,2-3H2,1H3;1H4/q2*+1;.
What are the key properties of [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane?
[5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane has a molecular weight of 529.95 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-amino-6-chloropurin-9-yl)methyl]-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;[5-(hydroxymethyl)-1,3-oxathiolan-2-yl]-methyl-oxophosphanium;methane is sourced from PubChem (CID 159939333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).