[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate

C33H53N4O17P — CID 140917044

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCOCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H53N4O17P/c1-18(2)37(19(3)4)55(45,33(15-24(43)25(16-38)54-33)36-10-9-27(34)35-32(36)44)49-14-12-46-11-13-47-31-30(52-23(8)42)29(51-22(7)41)28(50-21(6)40)26(53-31)17-48-20(5)39/h9-10,18-19,24-26,28-31,38,43H,11-17H2,1-8H3,(H2,34,35,44)/t24-,25+,26+,28+,29-,30+,31+,33-,55?/m0/s1
InChIKeyXIFLSXQMSXAIEX-PPUNEPRASA-N
MW808.77 g/mol
LogP0.02
Rot. Bonds19

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 140917044) has the molecular formula C33H53N4O17P and a molecular weight of 808.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID140917044
Molecular FormulaC33H53N4O17P
Molecular Weight808.77 g/mol
Exact Mass808.31
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCOCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H53N4O17P/c1-18(2)37(19(3)4)55(45,33(15-24(43)25(16-38)54-33)36-10-9-27(34)35-32(36)44)49-14-12-46-11-13-47-31-30(52-23(8)42)29(51-22(7)41)28(50-21(6)40)26(53-31)17-48-20(5)39/h9-10,18-19,24-26,28-31,38,43H,11-17H2,1-8H3,(H2,34,35,44)/t24-,25+,26+,28+,29-,30+,31+,33-,55?/m0/s1
InChIKeyXIFLSXQMSXAIEX-PPUNEPRASA-N
XLogP0.02
TPSA273.03 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.77
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropoxy]oxan-2-yl]methyl acetate
CID 140917051
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 140917055
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[[di(propan-2-yl)amino]-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]phosphanyl]propoxy]oxan-2-yl]methyl acetate
CID 140917049
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177341824
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-trimethylsilyloxyethoxy)oxan-2-yl]methyl acetate
CID 102501459
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 170905630
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(hydroxymethyl)phenyl]methoxy]oxan-2-yl]methyl acetate
CID 169105681
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]acetate
CID 162774406
[(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70912081
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 140917044) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCOCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is XIFLSXQMSXAIEX-PPUNEPRASA-N. The full InChI is InChI=1S/C33H53N4O17P/c1-18(2)37(19(3)4)55(45,33(15-24(43)25(16-38)54-33)36-10-9-27(34)35-32(36)44)49-14-12-46-11-13-47-31-30(52-23(8)42)29(51-22(7)41)28(50-21(6)40)26(53-31)17-48-20(5)39/h9-10,18-19,24-26,28-31,38,43H,11-17H2,1-8H3,(H2,34,35,44)/t24-,25+,26+,28+,29-,30+,31+,33-,55?/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 808.77 g/mol, XLogP of 0.02, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[[(2S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 140917044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).