1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H40N9O10P — CID 20776300

IUPAC1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC1C(O)C(COP(=O)(NCCCN(C)C)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H40N9O10P/c1-14-9-34(26(39)32-24(14)38)18-8-15(16(10-36)43-18)45-46(40,31-6-5-7-33(2)3)42-11-17-20(37)21(41-4)25(44-17)35-13-30-19-22(27)28-12-29-23(19)35/h9,12-13,15-18,20-21,25,36-37H,5-8,10-11H2,1-4H3,(H,31,40)(H2,27,28,29)(H,32,38,39)
InChIKeyKETRRCWNVPWNMT-UHFFFAOYSA-N
MW669.63 g/mol
LogP-1.13
Rot. Bonds14

About 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 20776300) has the molecular formula C26H40N9O10P and a molecular weight of 669.63 g/mol. Its IUPAC name is 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID20776300
Molecular FormulaC26H40N9O10P
Molecular Weight669.63 g/mol
Exact Mass669.26
IUPAC Name1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC1C(O)C(COP(=O)(NCCCN(C)C)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H40N9O10P/c1-14-9-34(26(39)32-24(14)38)18-8-15(16(10-36)43-18)45-46(40,31-6-5-7-33(2)3)42-11-17-20(37)21(41-4)25(44-17)35-13-30-19-22(27)28-12-29-23(19)35/h9,12-13,15-18,20-21,25,36-37H,5-8,10-11H2,1-4H3,(H,31,40)(H2,27,28,29)(H,32,38,39)
InChIKeyKETRRCWNVPWNMT-UHFFFAOYSA-N
XLogP-1.13
TPSA243.43 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 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

2-amino-9-[(2R,5R)-4-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135990001
2-amino-9-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135843105
2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;1-[(2R,5R)-4-[[(2R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(butylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(butylamino)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 158128715
1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(2-morpholin-4-ylethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 136617574
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 168853824
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 174093631
1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174700425
1-[(2R,5R)-4-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-(1,3-benzodioxol-4-ylmethylamino)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 136617576
1-[(5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 149246791
[5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 22891901
1-[(2R,3R,4R,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(3,5-dimethylpiperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10189962
1-[5-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 56841947

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 20776300) is 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC1C(O)C(COP(=O)(NCCCN(C)C)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)OC1n1cnc2c(N)ncnc21.
What is the InChIKey of 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KETRRCWNVPWNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N9O10P/c1-14-9-34(26(39)32-24(14)38)18-8-15(16(10-36)43-18)45-46(40,31-6-5-7-33(2)3)42-11-17-20(37)21(41-4)25(44-17)35-13-30-19-22(27)28-12-29-23(19)35/h9,12-13,15-18,20-21,25,36-37H,5-8,10-11H2,1-4H3,(H,31,40)(H2,27,28,29)(H,32,38,39).
What are the key properties of 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 669.63 g/mol, XLogP of -1.13, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[3-(dimethylamino)propylamino]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 20776300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).