1,3-bis[(3R)-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]urea

C63H72N22O9 — CID 59418820

IUPAC1,3-bis[(3R)-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]urea
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)N[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/C63H72N22O9/c1-3-49-74-78-84(76-49)47-25-45(53(90)55(47)92)82-31-66-51-57(64-27-43(33-5-13-39(86)14-6-33)34-7-15-40(87)16-8-34)70-61(72-59(51)82)80-23-21-37(29-80)68-63(94)69-38-22-24-81(30-38)62-71-58(65-28-44(35-9-17-41(88)18-10-35)36-11-19-42(89)20-12-36)52-60(73-62)83(32-67-52)46-26-48(56(93)54(46)91)85-77-50(4-2)75-79-85/h5-20,31-32,37-38,43-48,53-56,86-93H,3-4,21-30H2,1-2H3,(H,64,70,72)(H,65,71,73)(H2,68,69,94)/t37-,38-,45-,46-,47+,48+,53+,54+,55-,56-/m1/s1
InChIKeyPAKGOMAXUNETDA-WAWYONGPSA-N
MW1281.41 g/mol
LogP3.35
Rot. Bonds20

About 1,3-bis[(3R)-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]urea

1,3-bis[(3R)-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]urea (PubChem CID 59418820) has the molecular formula C63H72N22O9 and a molecular weight of 1281.41 g/mol. Its IUPAC name is 1,3-bis[(3R)-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]urea.

Molecular Properties

Compound Name1,3-bis[(3R)-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]urea
PubChem CID59418820
Molecular FormulaC63H72N22O9
Molecular Weight1281.41 g/mol
Exact Mass1280.59
IUPAC Name1,3-bis[(3R)-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]urea
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)N[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/C63H72N22O9/c1-3-49-74-78-84(76-49)47-25-45(53(90)55(47)92)82-31-66-51-57(64-27-43(33-5-13-39(86)14-6-33)34-7-15-40(87)16-8-34)70-61(72-59(51)82)80-23-21-37(29-80)68-63(94)69-38-22-24-81(30-38)62-71-58(65-28-44(35-9-17-41(88)18-10-35)36-11-19-42(89)20-12-36)52-60(73-62)83(32-67-52)46-26-48(56(93)54(46)91)85-77-50(4-2)75-79-85/h5-20,31-32,37-38,43-48,53-56,86-93H,3-4,21-30H2,1-2H3,(H,64,70,72)(H,65,71,73)(H2,68,69,94)/t37-,38-,45-,46-,47+,48+,53+,54+,55-,56-/m1/s1
InChIKeyPAKGOMAXUNETDA-WAWYONGPSA-N
XLogP3.35
TPSA407.91 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.41
LogP ≤ 53.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 1,3-bis[(3R)-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]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3R)-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]urea?
The IUPAC name of 1,3-bis[(3R)-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]urea (CID 59418820) is 1,3-bis[(3R)-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]urea.
What is the SMILES notation for 1,3-bis[(3R)-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]urea?
The canonical SMILES for 1,3-bis[(3R)-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]urea is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)N[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 1,3-bis[(3R)-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]urea?
The InChIKey is PAKGOMAXUNETDA-WAWYONGPSA-N. The full InChI is InChI=1S/C63H72N22O9/c1-3-49-74-78-84(76-49)47-25-45(53(90)55(47)92)82-31-66-51-57(64-27-43(33-5-13-39(86)14-6-33)34-7-15-40(87)16-8-34)70-61(72-59(51)82)80-23-21-37(29-80)68-63(94)69-38-22-24-81(30-38)62-71-58(65-28-44(35-9-17-41(88)18-10-35)36-11-19-42(89)20-12-36)52-60(73-62)83(32-67-52)46-26-48(56(93)54(46)91)85-77-50(4-2)75-79-85/h5-20,31-32,37-38,43-48,53-56,86-93H,3-4,21-30H2,1-2H3,(H,64,70,72)(H,65,71,73)(H2,68,69,94)/t37-,38-,45-,46-,47+,48+,53+,54+,55-,56-/m1/s1.
What are the key properties of 1,3-bis[(3R)-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]urea?
1,3-bis[(3R)-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]urea has a molecular weight of 1281.41 g/mol, XLogP of 3.35, 20 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3R)-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]urea is sourced from PubChem (CID 59418820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).