[(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

C33H52N3O15P — CID 140917049

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCP(N(C(C)C)C(C)C)[C@]2(n3cc(C)c(=O)[nH]c3=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/C33H52N3O15P/c1-17(2)36(18(3)4)52(33(13-24(42)25(15-37)51-33)35-14-19(5)30(43)34-32(35)44)12-10-11-45-31-29(49-23(9)41)28(48-22(8)40)27(47-21(7)39)26(50-31)16-46-20(6)38/h14,17-18,24-29,31,37,42H,10-13,15-16H2,1-9H3,(H,34,43,44)/t24-,25+,26+,27+,28-,29+,31+,33-,52?/m0/s1
InChIKeyFBKKGNRQHMRQJM-AFVDWTFWSA-N
MW761.76 g/mol
LogP0.60
Rot. Bonds16

About [(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

[(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 (PubChem CID 140917049) has the molecular formula C33H52N3O15P and a molecular weight of 761.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140917049
Molecular FormulaC33H52N3O15P
Molecular Weight761.76 g/mol
Exact Mass761.31
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCP(N(C(C)C)C(C)C)[C@]2(n3cc(C)c(=O)[nH]c3=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/C33H52N3O15P/c1-17(2)36(18(3)4)52(33(13-24(42)25(15-37)51-33)35-14-19(5)30(43)34-32(35)44)12-10-11-45-31-29(49-23(9)41)28(48-22(8)40)27(47-21(7)39)26(50-31)16-46-20(6)38/h14,17-18,24-29,31,37,42H,10-13,15-16H2,1-9H3,(H,34,43,44)/t24-,25+,26+,27+,28-,29+,31+,33-,52?/m0/s1
InChIKeyFBKKGNRQHMRQJM-AFVDWTFWSA-N
XLogP0.60
TPSA231.45 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.76
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate
CID 167702595
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-hydroxyhexoxy)oxan-2-yl]methyl acetate
CID 12003172
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
[(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
(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
CID 72821497

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](OCCCP(N(C(C)C)C(C)C)[C@]2(n3cc(C)c(=O)[nH]c3=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-[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?
The InChIKey is FBKKGNRQHMRQJM-AFVDWTFWSA-N. The full InChI is InChI=1S/C33H52N3O15P/c1-17(2)36(18(3)4)52(33(13-24(42)25(15-37)51-33)35-14-19(5)30(43)34-32(35)44)12-10-11-45-31-29(49-23(9)41)28(48-22(8)40)27(47-21(7)39)26(50-31)16-46-20(6)38/h14,17-18,24-29,31,37,42H,10-13,15-16H2,1-9H3,(H,34,43,44)/t24-,25+,26+,27+,28-,29+,31+,33-,52?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 761.76 g/mol, XLogP of 0.60, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140917049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).