1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea

C65H74N20O11 — CID 59418870

IUPAC1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
SMILESCOc1ccc(C(Nc2nc(N3CC[C@@H](NC(=O)N[C@@H]4CCN(c5nc(NC(c6ccc(OC)cc6)c6ccc(OC)cc6)c6ncn([C@@H]7C[C@H](n8ncc(CO)n8)[C@@H](O)[C@H]7O)c6n5)C4)C3)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C65H74N20O11/c1-93-43-13-5-35(6-14-43)51(36-7-15-44(94-2)16-8-36)72-59-53-61(82(33-66-53)47-25-49(57(90)55(47)88)84-68-27-41(31-86)78-84)76-63(74-59)80-23-21-39(29-80)70-65(92)71-40-22-24-81(30-40)64-75-60(73-52(37-9-17-45(95-3)18-10-37)38-11-19-46(96-4)20-12-38)54-62(77-64)83(34-67-54)48-26-50(58(91)56(48)89)85-69-28-42(32-87)79-85/h5-20,27-28,33-34,39-40,47-52,55-58,86-91H,21-26,29-32H2,1-4H3,(H2,70,71,92)(H,72,74,76)(H,73,75,77)/t39-,40-,47-,48-,49+,50+,55+,56+,57-,58-/m1/s1
InChIKeyBLCDSGRLECLSFG-NIXZYHIASA-N
MW1311.44 g/mol
LogP3.54
Rot. Bonds22

About 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea

1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea (PubChem CID 59418870) has the molecular formula C65H74N20O11 and a molecular weight of 1311.44 g/mol. Its IUPAC name is 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
PubChem CID59418870
Molecular FormulaC65H74N20O11
Molecular Weight1311.44 g/mol
Exact Mass1310.58
IUPAC Name1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
SMILESCOc1ccc(C(Nc2nc(N3CC[C@@H](NC(=O)N[C@@H]4CCN(c5nc(NC(c6ccc(OC)cc6)c6ccc(OC)cc6)c6ncn([C@@H]7C[C@H](n8ncc(CO)n8)[C@@H](O)[C@H]7O)c6n5)C4)C3)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C65H74N20O11/c1-93-43-13-5-35(6-14-43)51(36-7-15-44(94-2)16-8-36)72-59-53-61(82(33-66-53)47-25-49(57(90)55(47)88)84-68-27-41(31-86)78-84)76-63(74-59)80-23-21-39(29-80)70-65(92)71-40-22-24-81(30-40)64-75-60(73-52(37-9-17-45(95-3)18-10-37)38-11-19-46(96-4)20-12-38)54-62(77-64)83(34-67-54)48-26-50(58(91)56(48)89)85-69-28-42(32-87)79-85/h5-20,27-28,33-34,39-40,47-52,55-58,86-91H,21-26,29-32H2,1-4H3,(H2,70,71,92)(H,72,74,76)(H,73,75,77)/t39-,40-,47-,48-,49+,50+,55+,56+,57-,58-/m1/s1
InChIKeyBLCDSGRLECLSFG-NIXZYHIASA-N
XLogP3.54
TPSA378.59 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.44
LogP ≤ 53.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Analyze 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]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-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea (CID 59418870) is 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea is COc1ccc(C(Nc2nc(N3CC[C@@H](NC(=O)N[C@@H]4CCN(c5nc(NC(c6ccc(OC)cc6)c6ccc(OC)cc6)c6ncn([C@@H]7C[C@H](n8ncc(CO)n8)[C@@H](O)[C@H]7O)c6n5)C4)C3)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea?
The InChIKey is BLCDSGRLECLSFG-NIXZYHIASA-N. The full InChI is InChI=1S/C65H74N20O11/c1-93-43-13-5-35(6-14-43)51(36-7-15-44(94-2)16-8-36)72-59-53-61(82(33-66-53)47-25-49(57(90)55(47)88)84-68-27-41(31-86)78-84)76-63(74-59)80-23-21-39(29-80)70-65(92)71-40-22-24-81(30-40)64-75-60(73-52(37-9-17-45(95-3)18-10-37)38-11-19-46(96-4)20-12-38)54-62(77-64)83(34-67-54)48-26-50(58(91)56(48)89)85-69-28-42(32-87)79-85/h5-20,27-28,33-34,39-40,47-52,55-58,86-91H,21-26,29-32H2,1-4H3,(H2,70,71,92)(H,72,74,76)(H,73,75,77)/t39-,40-,47-,48-,49+,50+,55+,56+,57-,58-/m1/s1.
What are the key properties of 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea?
1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea has a molecular weight of 1311.44 g/mol, XLogP of 3.54, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 59418870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).