[(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C19H27N4O12P — CID 59441422

IUPAC[(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@@H]1C=C/C(=C/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)OC1OCCO
InChIInChI=1S/C19H27N4O12P/c1-10(25)21-12-3-2-11(34-18(12)31-7-6-24)8-32-36(29,30)33-9-13-15(26)16(27)17(35-13)23-5-4-14(20)22-19(23)28/h2-5,8,12-13,15-18,24,26-27H,6-7,9H2,1H3,(H,21,25)(H,29,30)(H2,20,22,28)/b11-8-/t12-,13-,15+,16?,17-,18?/m1/s1
InChIKeyMRHDBXJOWPYCTR-WRGJFLDUSA-N
MW534.42 g/mol
LogP-2.15
Rot. Bonds10

About [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 59441422) has the molecular formula C19H27N4O12P and a molecular weight of 534.42 g/mol. Its IUPAC name is [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID59441422
Molecular FormulaC19H27N4O12P
Molecular Weight534.42 g/mol
Exact Mass534.14
IUPAC Name[(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@@H]1C=C/C(=C/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)OC1OCCO
InChIInChI=1S/C19H27N4O12P/c1-10(25)21-12-3-2-11(34-18(12)31-7-6-24)8-32-36(29,30)33-9-13-15(26)16(27)17(35-13)23-5-4-14(20)22-19(23)28/h2-5,8,12-13,15-18,24,26-27H,6-7,9H2,1H3,(H,21,25)(H,29,30)(H2,20,22,28)/b11-8-/t12-,13-,15+,16?,17-,18?/m1/s1
InChIKeyMRHDBXJOWPYCTR-WRGJFLDUSA-N
XLogP-2.15
TPSA234.15 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 59441443
sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 23690743
[(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 23419845
[(E)-[(3R)-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]phosphonic acid
CID 140636014
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3-(2-hydroxyethoxy)propanoylamino] hydrogen phosphate
CID 140531723
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(E)-[(3R)-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]methyl] phosphate
CID 59163230
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl] hydrogen phosphate
CID 25202000
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 59441422) is [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CC(=O)N[C@@H]1C=C/C(=C/OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)OC1OCCO.
What is the InChIKey of [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is MRHDBXJOWPYCTR-WRGJFLDUSA-N. The full InChI is InChI=1S/C19H27N4O12P/c1-10(25)21-12-3-2-11(34-18(12)31-7-6-24)8-32-36(29,30)33-9-13-15(26)16(27)17(35-13)23-5-4-14(20)22-19(23)28/h2-5,8,12-13,15-18,24,26-27H,6-7,9H2,1H3,(H,21,25)(H,29,30)(H2,20,22,28)/b11-8-/t12-,13-,15+,16?,17-,18?/m1/s1.
What are the key properties of [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 534.42 g/mol, XLogP of -2.15, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 59441422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).