1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C17H29N3O14P2 — CID 59814360

IUPAC1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(C)(=O)O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N
InChIInChI=1S/C17H29N3O14P2/c1-35(28,34-36(2,29)33-16-10(18)13(25)11(23)7(5-21)32-16)30-6-8-12(24)14(26)15(31-8)20-4-3-9(22)19-17(20)27/h3-4,7-8,10-16,21,23-26H,5-6,18H2,1-2H3,(H,19,22,27)/t7?,8?,10?,11-,12+,13+,14+,15?,16-,35?,36?/m0/s1
InChIKeyNQTGUJQQEJQUNY-DUYPSAGDSA-N
MW561.37 g/mol
LogP-3.38
Rot. Bonds9

About 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 59814360) has the molecular formula C17H29N3O14P2 and a molecular weight of 561.37 g/mol. Its IUPAC name is 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID59814360
Molecular FormulaC17H29N3O14P2
Molecular Weight561.37 g/mol
Exact Mass561.11
IUPAC Name1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(C)(=O)O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N
InChIInChI=1S/C17H29N3O14P2/c1-35(28,34-36(2,29)33-16-10(18)13(25)11(23)7(5-21)32-16)30-6-8-12(24)14(26)15(31-8)20-4-3-9(22)19-17(20)27/h3-4,7-8,10-16,21,23-26H,5-6,18H2,1-2H3,(H,19,22,27)/t7?,8?,10?,11-,12+,13+,14+,15?,16-,35?,36?/m0/s1
InChIKeyNQTGUJQQEJQUNY-DUYPSAGDSA-N
XLogP-3.38
TPSA262.32 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 5-3.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 118370189
[(2R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl] [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 89111998
[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate
CID 134831669
1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 89226108
[[(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
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 16667382
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 87254433
disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(213C)oxan-2-yl] phosphate
CID 165412632
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate
CID 90117119
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 59814360) is 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(C)(=O)O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N.
What is the InChIKey of 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NQTGUJQQEJQUNY-DUYPSAGDSA-N. The full InChI is InChI=1S/C17H29N3O14P2/c1-35(28,34-36(2,29)33-16-10(18)13(25)11(23)7(5-21)32-16)30-6-8-12(24)14(26)15(31-8)20-4-3-9(22)19-17(20)27/h3-4,7-8,10-16,21,23-26H,5-6,18H2,1-2H3,(H,19,22,27)/t7?,8?,10?,11-,12+,13+,14+,15?,16-,35?,36?/m0/s1.
What are the key properties of 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 561.37 g/mol, XLogP of -3.38, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-5-[[[[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 59814360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).