[(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

C32H52N5O15P — CID 140917051

IUPAC[(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
SMILESCC(=O)N[C@H]1[C@H](OCCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H52N5O15P/c1-17(2)37(18(3)4)53(45,32(14-23(43)24(15-38)52-32)36-11-10-26(33)35-31(36)44)48-13-9-12-46-30-27(34-19(5)39)29(50-22(8)42)28(49-21(7)41)25(51-30)16-47-20(6)40/h10-11,17-18,23-25,27-30,38,43H,9,12-16H2,1-8H3,(H,34,39)(H2,33,35,44)/t23-,24+,25+,27+,28+,29+,30+,32-,53?/m0/s1
InChIKeyRPAJETXBELIJMI-LRPLUUOQSA-N
MW777.76 g/mol
LogP-0.03
Rot. Bonds17

About [(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

[(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 (PubChem CID 140917051) has the molecular formula C32H52N5O15P and a molecular weight of 777.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140917051
Molecular FormulaC32H52N5O15P
Molecular Weight777.76 g/mol
Exact Mass777.32
IUPAC Name[(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
SMILESCC(=O)N[C@H]1[C@H](OCCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H52N5O15P/c1-17(2)37(18(3)4)53(45,32(14-23(43)24(15-38)52-32)36-11-10-26(33)35-31(36)44)48-13-9-12-46-30-27(34-19(5)39)29(50-22(8)42)28(49-21(7)41)25(51-30)16-47-20(6)40/h10-11,17-18,23-25,27-30,38,43H,9,12-16H2,1-8H3,(H,34,39)(H2,33,35,44)/t23-,24+,25+,27+,28+,29+,30+,32-,53?/m0/s1
InChIKeyRPAJETXBELIJMI-LRPLUUOQSA-N
XLogP-0.03
TPSA266.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.76
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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,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 with MolForge

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Related Compounds

[(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,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,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 124760776
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate
CID 90315837
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 12903142
[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 85301635
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N[C@H]1[C@H](OCCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is RPAJETXBELIJMI-LRPLUUOQSA-N. The full InChI is InChI=1S/C32H52N5O15P/c1-17(2)37(18(3)4)53(45,32(14-23(43)24(15-38)52-32)36-11-10-26(33)35-31(36)44)48-13-9-12-46-30-27(34-19(5)39)29(50-22(8)42)28(49-21(7)41)25(51-30)16-47-20(6)40/h10-11,17-18,23-25,27-30,38,43H,9,12-16H2,1-8H3,(H,34,39)(H2,33,35,44)/t23-,24+,25+,27+,28+,29+,30+,32-,53?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 777.76 g/mol, XLogP of -0.03, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140917051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).