[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate

C30H42BrN5O12 — CID 131888651

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H42BrN5O12/c1-14(37)42-13-17-19(43-15(2)38)20(44-16(3)39)23(45-17)35-21-18(32-24(35)31)22(46-28(4,5)6)34-25(33-21)36(26(40)47-29(7,8)9)27(41)48-30(10,11)12/h17,19-20,23H,13H2,1-12H3/t17-,19-,20-,23-/m1/s1
InChIKeyMEIDUUPDCLTEMU-ZDXOVATRSA-N
MW744.59 g/mol
LogP4.77
Rot. Bonds7

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 131888651) has the molecular formula C30H42BrN5O12 and a molecular weight of 744.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID131888651
Molecular FormulaC30H42BrN5O12
Molecular Weight744.59 g/mol
Exact Mass743.20
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H42BrN5O12/c1-14(37)42-13-17-19(43-15(2)38)20(44-16(3)39)23(45-17)35-21-18(32-24(35)31)22(46-28(4,5)6)34-25(33-21)36(26(40)47-29(7,8)9)27(41)48-30(10,11)12/h17,19-20,23H,13H2,1-12H3/t17-,19-,20-,23-/m1/s1
InChIKeyMEIDUUPDCLTEMU-ZDXOVATRSA-N
XLogP4.77
TPSA196.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate (CID 131888651) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is MEIDUUPDCLTEMU-ZDXOVATRSA-N. The full InChI is InChI=1S/C30H42BrN5O12/c1-14(37)42-13-17-19(43-15(2)38)20(44-16(3)39)23(45-17)35-21-18(32-24(35)31)22(46-28(4,5)6)34-25(33-21)36(26(40)47-29(7,8)9)27(41)48-30(10,11)12/h17,19-20,23H,13H2,1-12H3/t17-,19-,20-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 744.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-bromo-6-[(2-methylpropan-2-yl)oxy]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 131888651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).