[(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

C17H29N3O16P2 — CID 89291401

IUPAC[(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
SMILESCC(=O)NC1C(O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H](OCn2ccc(=O)[nH]c2=O)C(O)CO)OC(C)[C@H]1O
InChIInChI=1S/C17H29N3O16P2/c1-8-14(25)13(18-9(2)22)15(26)16(34-8)35-38(30,31)36-37(28,29)33-6-11(10(23)5-21)32-7-20-4-3-12(24)19-17(20)27/h3-4,8,10-11,13-16,21,23,25-26H,5-7H2,1-2H3,(H,18,22)(H,28,29)(H,30,31)(H,19,24,27)/t8?,10?,11-,13?,14-,15?,16-/m1/s1
InChIKeyRMIGVNWVNNQIGR-SOFRNOCYSA-N
MW593.37 g/mol
LogP-3.55
Rot. Bonds13

About [(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

[(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 (PubChem CID 89291401) has the molecular formula C17H29N3O16P2 and a molecular weight of 593.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89291401
Molecular FormulaC17H29N3O16P2
Molecular Weight593.37 g/mol
Exact Mass593.10
IUPAC Name[(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
SMILESCC(=O)NC1C(O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H](OCn2ccc(=O)[nH]c2=O)C(O)CO)OC(C)[C@H]1O
InChIInChI=1S/C17H29N3O16P2/c1-8-14(25)13(18-9(2)22)15(26)16(34-8)35-38(30,31)36-37(28,29)33-6-11(10(23)5-21)32-7-20-4-3-12(24)19-17(20)27/h3-4,8,10-11,13-16,21,23,25-26H,5-7H2,1-2H3,(H,18,22)(H,28,29)(H,30,31)(H,19,24,27)/t8?,10?,11-,13?,14-,15?,16-/m1/s1
InChIKeyRMIGVNWVNNQIGR-SOFRNOCYSA-N
XLogP-3.55
TPSA285.63 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.37
LogP ≤ 5-3.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 146035873
[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
(2R,3R,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171904498
(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
[(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
[(3R,4S)-3-[(2,4-dioxopyrimidin-1-yl)methoxy]-4-hydroxypentyl]phosphonic acid
CID 10638490
[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 3082012
[(2R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135085391
2-[3-acetamido-2-[[[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 23644591

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)NC1C(O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H](OCn2ccc(=O)[nH]c2=O)C(O)CO)OC(C)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is RMIGVNWVNNQIGR-SOFRNOCYSA-N. The full InChI is InChI=1S/C17H29N3O16P2/c1-8-14(25)13(18-9(2)22)15(26)16(34-8)35-38(30,31)36-37(28,29)33-6-11(10(23)5-21)32-7-20-4-3-12(24)19-17(20)27/h3-4,8,10-11,13-16,21,23,25-26H,5-7H2,1-2H3,(H,18,22)(H,28,29)(H,30,31)(H,19,24,27)/t8?,10?,11-,13?,14-,15?,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 593.37 g/mol, XLogP of -3.55, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89291401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).