[5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium

C25H37N5O10P+ — CID 164882129

IUPAC[5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
SMILESC#CC1(n2cnc3c(OC)nc(N)nc32)CCC(CO[P+](O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C25H37N5O10P/c1-9-25(30-13-27-17-18(30)28-22(26)29-19(17)34-8)11-10-16(40-25)12-37-41(33,38-14-35-20(31)23(2,3)4)39-15-36-21(32)24(5,6)7/h1,13,16,33H,10-12,14-15H2,2-8H3,(H2,26,28,29)/q+1
InChIKeySVMUBWCQKUXRCH-UHFFFAOYSA-N
MW598.57 g/mol
LogP2.70
Rot. Bonds11

About [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium

[5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium (PubChem CID 164882129) has the molecular formula C25H37N5O10P+ and a molecular weight of 598.57 g/mol. Its IUPAC name is [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium.

Molecular Properties

Compound Name[5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
PubChem CID164882129
Molecular FormulaC25H37N5O10P+
Molecular Weight598.57 g/mol
Exact Mass598.23
IUPAC Name[5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
SMILESC#CC1(n2cnc3c(OC)nc(N)nc32)CCC(CO[P+](O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C25H37N5O10P/c1-9-25(30-13-27-17-18(30)28-22(26)29-19(17)34-8)11-10-16(40-25)12-37-41(33,38-14-35-20(31)23(2,3)4)39-15-36-21(32)24(5,6)7/h1,13,16,33H,10-12,14-15H2,2-8H3,(H2,26,28,29)/q+1
InChIKeySVMUBWCQKUXRCH-UHFFFAOYSA-N
XLogP2.70
TPSA188.60 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-5-(2-amino-6-ethoxypurin-9-yl)-5-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 164882383
CID 67616180
CID 67616180
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164882265
[(2S,5R)-5-(2-amino-6-methoxypurin-9-yl)oxyoxolan-2-yl]methanol
CID 57250206
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164881954
(2R,3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 140693358
[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
CID 139791374
(5R,6R,8R,9R)-6-(2-amino-6-methoxypurin-9-yl)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-9-ol
CID 67772128
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880
[(2S,5R)-5-(2-amino-6-methoxypurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 10611561
1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 67633451
9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine
CID 19813631

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The IUPAC name of [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium (CID 164882129) is [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium.
What is the SMILES notation for [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The canonical SMILES for [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium is C#CC1(n2cnc3c(OC)nc(N)nc32)CCC(CO[P+](O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O1.
What is the InChIKey of [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The InChIKey is SVMUBWCQKUXRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O10P/c1-9-25(30-13-27-17-18(30)28-22(26)29-19(17)34-8)11-10-16(40-25)12-37-41(33,38-14-35-20(31)23(2,3)4)39-15-36-21(32)24(5,6)7/h1,13,16,33H,10-12,14-15H2,2-8H3,(H2,26,28,29)/q+1.
What are the key properties of [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
[5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium has a molecular weight of 598.57 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium is sourced from PubChem (CID 164882129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).