methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate

C38H44N10O18 — CID 132917078

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNc4ncnc5c4ncn5[C@@H]4O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H44N10O18/c1-15(49)59-23-25(61-17(3)51)29(37(55)57-7)65-35(27(23)63-19(5)53)47-13-45-21-31(41-11-43-33(21)47)39-9-10-40-32-22-34(44-12-42-32)48(14-46-22)36-28(64-20(6)54)24(60-16(2)50)26(62-18(4)52)30(66-36)38(56)58-8/h11-14,23-30,35-36H,9-10H2,1-8H3,(H,39,41,43)(H,40,42,44)/t23-,24-,25-,26-,27+,28+,29-,30-,35+,36+/m0/s1
InChIKeyRZRLEQTXXMVMTI-NTUUXZQTSA-N
MW928.82 g/mol
LogP-0.78
Rot. Bonds15

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate (PubChem CID 132917078) has the molecular formula C38H44N10O18 and a molecular weight of 928.82 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate
PubChem CID132917078
Molecular FormulaC38H44N10O18
Molecular Weight928.82 g/mol
Exact Mass928.28
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNc4ncnc5c4ncn5[C@@H]4O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H44N10O18/c1-15(49)59-23-25(61-17(3)51)29(37(55)57-7)65-35(27(23)63-19(5)53)47-13-45-21-31(41-11-43-33(21)47)39-9-10-40-32-22-34(44-12-42-32)48(14-46-22)36-28(64-20(6)54)24(60-16(2)50)26(62-18(4)52)30(66-36)38(56)58-8/h11-14,23-30,35-36H,9-10H2,1-8H3,(H,39,41,43)(H,40,42,44)/t23-,24-,25-,26-,27+,28+,29-,30-,35+,36+/m0/s1
InChIKeyRZRLEQTXXMVMTI-NTUUXZQTSA-N
XLogP-0.78
TPSA340.12 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.82
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate
CID 142031206
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 53462433
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate (CID 132917078) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNc4ncnc5c4ncn5[C@@H]4O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ncnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate?
The InChIKey is RZRLEQTXXMVMTI-NTUUXZQTSA-N. The full InChI is InChI=1S/C38H44N10O18/c1-15(49)59-23-25(61-17(3)51)29(37(55)57-7)65-35(27(23)63-19(5)53)47-13-45-21-31(41-11-43-33(21)47)39-9-10-40-32-22-34(44-12-42-32)48(14-46-22)36-28(64-20(6)54)24(60-16(2)50)26(62-18(4)52)30(66-36)38(56)58-8/h11-14,23-30,35-36H,9-10H2,1-8H3,(H,39,41,43)(H,40,42,44)/t23-,24-,25-,26-,27+,28+,29-,30-,35+,36+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate has a molecular weight of 928.82 g/mol, XLogP of -0.78, 15 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate is sourced from PubChem (CID 132917078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).