bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane

C24H46N10O12P4 — CID 159668421

IUPACbis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane
SMILESC.C.C.C.Nc1nc2c(ncn2C2CC(OPO)C(COPO)O2)c(=O)[nH]1.Nc1nc2c(ncn2C2CC(OPO)C(COPO)O2)c(=O)[nH]1
InChIInChI=1S/2C10H15N5O6P2.4CH4/c2*11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4(21-23-18)5(20-6)2-19-22-17;;;;/h2*3-6,17-18,22-23H,1-2H2,(H3,11,13,14,16);4*1H4
InChIKeyMTSCELWFPPVQTE-UHFFFAOYSA-N
MW790.59 g/mol
LogP1.33
Rot. Bonds12

About bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane

bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane (PubChem CID 159668421) has the molecular formula C24H46N10O12P4 and a molecular weight of 790.59 g/mol. Its IUPAC name is bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane.

Molecular Properties

Compound Namebis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane
PubChem CID159668421
Molecular FormulaC24H46N10O12P4
Molecular Weight790.59 g/mol
Exact Mass790.22
IUPAC Namebis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane
SMILESC.C.C.C.Nc1nc2c(ncn2C2CC(OPO)C(COPO)O2)c(=O)[nH]1.Nc1nc2c(ncn2C2CC(OPO)C(COPO)O2)c(=O)[nH]1
InChIInChI=1S/2C10H15N5O6P2.4CH4/c2*11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4(21-23-18)5(20-6)2-19-22-17;;;;/h2*3-6,17-18,22-23H,1-2H2,(H3,11,13,14,16);4*1H4
InChIKeyMTSCELWFPPVQTE-UHFFFAOYSA-N
XLogP1.33
TPSA315.48 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.59
LogP ≤ 51.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 136630273
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425

Frequently Asked Questions

What is the IUPAC name of bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane?
The IUPAC name of bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane (CID 159668421) is bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane.
What is the SMILES notation for bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane?
The canonical SMILES for bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane is C.C.C.C.Nc1nc2c(ncn2C2CC(OPO)C(COPO)O2)c(=O)[nH]1.Nc1nc2c(ncn2C2CC(OPO)C(COPO)O2)c(=O)[nH]1.
What is the InChIKey of bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane?
The InChIKey is MTSCELWFPPVQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15N5O6P2.4CH4/c2*11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4(21-23-18)5(20-6)2-19-22-17;;;;/h2*3-6,17-18,22-23H,1-2H2,(H3,11,13,14,16);4*1H4.
What are the key properties of bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane?
bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane has a molecular weight of 790.59 g/mol, XLogP of 1.33, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis([5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxyphosphanyloxymethyl)oxolan-3-yl]oxyphosphinous acid);methane is sourced from PubChem (CID 159668421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).