1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea

C39H50Cl2N18O7 — CID 24877819

About 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea

1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea (PubChem CID 24877819) has the molecular formula C39H50Cl2N18O7 and a molecular weight of 953.85 g/mol. Its IUPAC name is 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea
• PubChem CID: 24877819
• Molecular Formula: C39H50Cl2N18O7
• Molecular Weight: 953.85 g/mol
• Exact Mass: 952.35
• IUPAC Name: 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea
• SMILES: O=C(NC1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)CC1)NC1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)CC1
• InChI: InChI=1S/C39H50Cl2N18O7/c40-37-50-33(27-35(52-37)56(15-42-27)23-9-25(31(64)29(23)62)58-44-11-21(13-60)54-58)46-17-1-5-19(6-2-17)48-39(66)49-20-7-3-18(4-8-20)47-34-28-36(53-38(41)51-34)57(16-43-28)24-10-26(32(65)30(24)63)59-45-12-22(14-61)55-59/h11-12,15-20,23-26,29-32,60-65H,1-10,13-14H2,(H,46,50,52)(H,47,51,53)(H2,48,49,66)/t17?,18?,19?,20?,23-,24-,25+,26+,29+,30+,31-,32-/m1/s1
• InChIKey: ZAVGSWUOSWYKSX-VLGPEEBASA-N
• XLogP: 0.70
• TPSA: 335.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.85
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

The IUPAC name of 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea (CID 24877819) is 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea is O=C(NC1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)CC1)NC1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2C[C@H](n3ncc(CO)n3)[C@@H](O)[C@H]2O)CC1.

What is the InChIKey of 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

The InChIKey is ZAVGSWUOSWYKSX-VLGPEEBASA-N. The full InChI is InChI=1S/C39H50Cl2N18O7/c40-37-50-33(27-35(52-37)56(15-42-27)23-9-25(31(64)29(23)62)58-44-11-21(13-60)54-58)46-17-1-5-19(6-2-17)48-39(66)49-20-7-3-18(4-8-20)47-34-28-36(53-38(41)51-34)57(16-43-28)24-10-26(32(65)30(24)63)59-45-12-22(14-61)55-59/h11-12,15-20,23-26,29-32,60-65H,1-10,13-14H2,(H,46,50,52)(H,47,51,53)(H2,48,49,66)/t17?,18?,19?,20?,23-,24-,25+,26+,29+,30+,31-,32-/m1/s1.

What are the key properties of 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea has a molecular weight of 953.85 g/mol, XLogP of 0.70, 12 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-6-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 24877819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).