[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate

C17H29N3O15P2 — CID 89291436

IUPAC[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILESCC(=O)NC1CC(C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@@H](OCn2ccc(=O)[nH]c2=O)C(O)CO)C1O
InChIInChI=1S/C17H29N3O15P2/c1-9-5-11(18-10(2)22)15(25)16(33-9)34-37(29,30)35-36(27,28)32-7-13(12(23)6-21)31-8-20-4-3-14(24)19-17(20)26/h3-4,9,11-13,15-16,21,23,25H,5-8H2,1-2H3,(H,18,22)(H,27,28)(H,29,30)(H,19,24,26)/t9?,11?,12?,13-,15?,16-/m1/s1
InChIKeyJVINSHMZBKYVCI-XJTXXYBRSA-N
MW577.37 g/mol
LogP-2.52
Rot. Bonds13

About [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate

[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 89291436) has the molecular formula C17H29N3O15P2 and a molecular weight of 577.37 g/mol. Its IUPAC name is [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate
PubChem CID89291436
Molecular FormulaC17H29N3O15P2
Molecular Weight577.37 g/mol
Exact Mass577.11
IUPAC Name[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILESCC(=O)NC1CC(C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@@H](OCn2ccc(=O)[nH]c2=O)C(O)CO)C1O
InChIInChI=1S/C17H29N3O15P2/c1-9-5-11(18-10(2)22)15(25)16(33-9)34-37(29,30)35-36(27,28)32-7-13(12(23)6-21)31-8-20-4-3-14(24)19-17(20)26/h3-4,9,11-13,15-16,21,23,25H,5-8H2,1-2H3,(H,18,22)(H,27,28)(H,29,30)(H,19,24,26)/t9?,11?,12?,13-,15?,16-/m1/s1
InChIKeyJVINSHMZBKYVCI-XJTXXYBRSA-N
XLogP-2.52
TPSA265.40 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.37
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 89291401
[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butoxy]phosphoryl] hydrogen phosphate
CID 89291405
[(2S,4S)-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 59997770
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 1167
[(3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 155920130
[(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 56944549
[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 46226462
(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 24755495
[(3R,4S)-3-[(2,4-dioxopyrimidin-1-yl)methoxy]-4-hydroxypentyl]phosphonic acid
CID 10638490
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 25011746
[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 56845790
(2S)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-phosphonooxypropanoic acid
CID 46936910

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate (CID 89291436) is [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate is CC(=O)NC1CC(C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@@H](OCn2ccc(=O)[nH]c2=O)C(O)CO)C1O.
What is the InChIKey of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is JVINSHMZBKYVCI-XJTXXYBRSA-N. The full InChI is InChI=1S/C17H29N3O15P2/c1-9-5-11(18-10(2)22)15(25)16(33-9)34-37(29,30)35-36(27,28)32-7-13(12(23)6-21)31-8-20-4-3-14(24)19-17(20)26/h3-4,9,11-13,15-16,21,23,25H,5-8H2,1-2H3,(H,18,22)(H,27,28)(H,29,30)(H,19,24,26)/t9?,11?,12?,13-,15?,16-/m1/s1.
What are the key properties of [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate?
[(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 577.37 g/mol, XLogP of -2.52, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-acetamido-3-hydroxy-6-methyloxan-2-yl] [[(2R)-2-[(2,4-dioxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 89291436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).