1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one

C66H75N19O9 — CID 59418923

IUPAC1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccc(O)cc8)c8ccc(O)cc8)c8ncn([C@@H]9C[C@H](n%10nnc(CC)n%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C66H75N19O9/c1-3-54-74-78-84(76-54)52-29-50(58(91)60(52)93)82-34-68-56-49(22-21-47(38-5-13-42(86)14-6-38)39-7-15-43(87)16-8-39)70-65(72-63(56)82)80-25-23-36(32-80)27-46(90)28-37-24-26-81(33-37)66-71-62(67-31-48(40-9-17-44(88)18-10-40)41-11-19-45(89)20-12-41)57-64(73-66)83(35-69-57)51-30-53(61(94)59(51)92)85-77-55(4-2)75-79-85/h5-20,34-37,47-48,50-53,58-61,86-89,91-94H,3-4,21-33H2,1-2H3,(H,67,71,73)/t36-,37-,50+,51+,52-,53-,58-,59-,60+,61+/m0/s1
InChIKeyGCLFMCDORHFOGV-NFPMYCQRSA-N
MW1278.45 g/mol
LogP5.41
Rot. Bonds22

About 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one

1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one (PubChem CID 59418923) has the molecular formula C66H75N19O9 and a molecular weight of 1278.45 g/mol. Its IUPAC name is 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
PubChem CID59418923
Molecular FormulaC66H75N19O9
Molecular Weight1278.45 g/mol
Exact Mass1277.60
IUPAC Name1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccc(O)cc8)c8ccc(O)cc8)c8ncn([C@@H]9C[C@H](n%10nnc(CC)n%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C66H75N19O9/c1-3-54-74-78-84(76-54)52-29-50(58(91)60(52)93)82-34-68-56-49(22-21-47(38-5-13-42(86)14-6-38)39-7-15-43(87)16-8-39)70-65(72-63(56)82)80-25-23-36(32-80)27-46(90)28-37-24-26-81(33-37)66-71-62(67-31-48(40-9-17-44(88)18-10-40)41-11-19-45(89)20-12-41)57-64(73-66)83(35-69-57)51-30-53(61(94)59(51)92)85-77-55(4-2)75-79-85/h5-20,34-37,47-48,50-53,58-61,86-89,91-94H,3-4,21-33H2,1-2H3,(H,67,71,73)/t36-,37-,50+,51+,52-,53-,58-,59-,60+,61+/m0/s1
InChIKeyGCLFMCDORHFOGV-NFPMYCQRSA-N
XLogP5.41
TPSA371.82 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001278.45
LogP ≤ 55.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one (CID 59418923) is 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one is CCc1nnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccc(O)cc8)c8ccc(O)cc8)c8ncn([C@@H]9C[C@H](n%10nnc(CC)n%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The InChIKey is GCLFMCDORHFOGV-NFPMYCQRSA-N. The full InChI is InChI=1S/C66H75N19O9/c1-3-54-74-78-84(76-54)52-29-50(58(91)60(52)93)82-34-68-56-49(22-21-47(38-5-13-42(86)14-6-38)39-7-15-43(87)16-8-39)70-65(72-63(56)82)80-25-23-36(32-80)27-46(90)28-37-24-26-81(33-37)66-71-62(67-31-48(40-9-17-44(88)18-10-40)41-11-19-45(89)20-12-41)57-64(73-66)83(35-69-57)51-30-53(61(94)59(51)92)85-77-55(4-2)75-79-85/h5-20,34-37,47-48,50-53,58-61,86-89,91-94H,3-4,21-33H2,1-2H3,(H,67,71,73)/t36-,37-,50+,51+,52-,53-,58-,59-,60+,61+/m0/s1.
What are the key properties of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one has a molecular weight of 1278.45 g/mol, XLogP of 5.41, 22 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 59418923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).