[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C43H54N6O18 — CID 139224916

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc3ccc(Nc4nc(NC5CCCCC5)c5[nH]cnc5n4)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C43H54N6O18/c1-20(50)57-17-30-33(59-22(3)52)35(60-23(4)53)38(63-26(7)56)42(66-30)67-34-31(18-58-21(2)51)65-41(37(62-25(6)55)36(34)61-24(5)54)64-29-15-13-28(14-16-29)47-43-48-39-32(44-19-45-39)40(49-43)46-27-11-9-8-10-12-27/h13-16,19,27,30-31,33-38,41-42H,8-12,17-18H2,1-7H3,(H3,44,45,46,47,48,49)/t30-,31-,33+,34-,35+,36+,37-,38-,41-,42+/m1/s1
InChIKeyBZRVYPGRTPXSGU-WSFJHTQESA-N
MW942.93 g/mol
LogP2.84
Rot. Bonds17

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 139224916) has the molecular formula C43H54N6O18 and a molecular weight of 942.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID139224916
Molecular FormulaC43H54N6O18
Molecular Weight942.93 g/mol
Exact Mass942.35
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc3ccc(Nc4nc(NC5CCCCC5)c5[nH]cnc5n4)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C43H54N6O18/c1-20(50)57-17-30-33(59-22(3)52)35(60-23(4)53)38(63-26(7)56)42(66-30)67-34-31(18-58-21(2)51)65-41(37(62-25(6)55)36(34)61-24(5)54)64-29-15-13-28(14-16-29)47-43-48-39-32(44-19-45-39)40(49-43)46-27-11-9-8-10-12-27/h13-16,19,27,30-31,33-38,41-42H,8-12,17-18H2,1-7H3,(H3,44,45,46,47,48,49)/t30-,31-,33+,34-,35+,36+,37-,38-,41-,42+/m1/s1
InChIKeyBZRVYPGRTPXSGU-WSFJHTQESA-N
XLogP2.84
TPSA299.54 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.93
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 139224916) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc3ccc(Nc4nc(NC5CCCCC5)c5[nH]cnc5n4)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is BZRVYPGRTPXSGU-WSFJHTQESA-N. The full InChI is InChI=1S/C43H54N6O18/c1-20(50)57-17-30-33(59-22(3)52)35(60-23(4)53)38(63-26(7)56)42(66-30)67-34-31(18-58-21(2)51)65-41(37(62-25(6)55)36(34)61-24(5)54)64-29-15-13-28(14-16-29)47-43-48-39-32(44-19-45-39)40(49-43)46-27-11-9-8-10-12-27/h13-16,19,27,30-31,33-38,41-42H,8-12,17-18H2,1-7H3,(H3,44,45,46,47,48,49)/t30-,31-,33+,34-,35+,36+,37-,38-,41-,42+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 942.93 g/mol, XLogP of 2.84, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139224916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).