[6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid

C28H46N7O11P — CID 122427528

IUPAC[6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OCCNC(=O)CCCCCn2nncc2CNC(=O)CCCCCOP(C)(=O)O)C1O
InChIInChI=1S/C28H46N7O11P/c1-43-19-21-25(39)26(27(46-21)34-14-11-24(38)32-28(34)40)44-16-12-29-22(36)9-5-3-7-13-35-20(18-31-33-35)17-30-23(37)10-6-4-8-15-45-47(2,41)42/h11,14,18,21,25-27,39H,3-10,12-13,15-17,19H2,1-2H3,(H,29,36)(H,30,37)(H,41,42)(H,32,38,40)/t21-,25?,26+,27-/m1/s1
InChIKeyZGLOZQQDJZNQQI-JQXFEWAVSA-N
MW687.69 g/mol
LogP-0.20
Rot. Bonds22

About [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid

[6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid (PubChem CID 122427528) has the molecular formula C28H46N7O11P and a molecular weight of 687.69 g/mol. Its IUPAC name is [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid
PubChem CID122427528
Molecular FormulaC28H46N7O11P
Molecular Weight687.69 g/mol
Exact Mass687.30
IUPAC Name[6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid
SMILESCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OCCNC(=O)CCCCCn2nncc2CNC(=O)CCCCCOP(C)(=O)O)C1O
InChIInChI=1S/C28H46N7O11P/c1-43-19-21-25(39)26(27(46-21)34-14-11-24(38)32-28(34)40)44-16-12-29-22(36)9-5-3-7-13-35-20(18-31-33-35)17-30-23(37)10-6-4-8-15-45-47(2,41)42/h11,14,18,21,25-27,39H,3-10,12-13,15-17,19H2,1-2H3,(H,29,36)(H,30,37)(H,41,42)(H,32,38,40)/t21-,25?,26+,27-/m1/s1
InChIKeyZGLOZQQDJZNQQI-JQXFEWAVSA-N
XLogP-0.20
TPSA238.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.69
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-hydroxy-5-(methoxymethyl)-3-pent-4-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 58969828
[(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 162231874
methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate
CID 170222580
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 22875589
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate
CID 169033931
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 174091956
[2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 21059422

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid?
The IUPAC name of [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid (CID 122427528) is [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid.
What is the SMILES notation for [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid?
The canonical SMILES for [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid is COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OCCNC(=O)CCCCCn2nncc2CNC(=O)CCCCCOP(C)(=O)O)C1O.
What is the InChIKey of [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid?
The InChIKey is ZGLOZQQDJZNQQI-JQXFEWAVSA-N. The full InChI is InChI=1S/C28H46N7O11P/c1-43-19-21-25(39)26(27(46-21)34-14-11-24(38)32-28(34)40)44-16-12-29-22(36)9-5-3-7-13-35-20(18-31-33-35)17-30-23(37)10-6-4-8-15-45-47(2,41)42/h11,14,18,21,25-27,39H,3-10,12-13,15-17,19H2,1-2H3,(H,29,36)(H,30,37)(H,41,42)(H,32,38,40)/t21-,25?,26+,27-/m1/s1.
What are the key properties of [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid?
[6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid has a molecular weight of 687.69 g/mol, XLogP of -0.20, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[6-[2-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(methoxymethyl)oxolan-3-yl]oxyethylamino]-6-oxohexyl]triazol-4-yl]methylamino]-6-oxohexoxy]-methylphosphinic acid is sourced from PubChem (CID 122427528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).