1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea

C39H52Cl2N20O5 — CID 59418919

About 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea

1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea (PubChem CID 59418919) has the molecular formula C39H52Cl2N20O5 and a molecular weight of 951.89 g/mol. Its IUPAC name is 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea
• PubChem CID: 59418919
• Molecular Formula: C39H52Cl2N20O5
• Molecular Weight: 951.89 g/mol
• Exact Mass: 950.38
• IUPAC Name: 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea
• SMILES: CCc1nnn([C@H]2C[C@@H](n3cnc4c(NC5CCC(NC(=O)NC6CCC(Nc7nc(Cl)nc8c7ncn8[C@@H]7C[C@H](n8nnc(CC)n8)[C@@H](O)[C@H]7O)CC6)CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C39H52Cl2N20O5/c1-3-25-52-56-60(54-25)23-13-21(29(62)31(23)64)58-15-42-27-33(48-37(40)50-35(27)58)44-17-5-9-19(10-6-17)46-39(66)47-20-11-7-18(8-12-20)45-34-28-36(51-38(41)49-34)59(16-43-28)22-14-24(32(65)30(22)63)61-55-26(4-2)53-57-61/h15-24,29-32,62-65H,3-14H2,1-2H3,(H,44,48,50)(H,45,49,51)(H2,46,47,66)/t17?,18?,19?,20?,21-,22-,23+,24+,29+,30+,31-,32-/m1/s1
• InChIKey: BHSLCWIRZDXNFE-LVKQTCKYSA-N
• XLogP: 1.63
• TPSA: 320.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.89
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	8
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)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

The IUPAC name of 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea (CID 59418919) is 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NC5CCC(NC(=O)NC6CCC(Nc7nc(Cl)nc8c7ncn8[C@@H]7C[C@H](n8nnc(CC)n8)[C@@H](O)[C@H]7O)CC6)CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

The InChIKey is BHSLCWIRZDXNFE-LVKQTCKYSA-N. The full InChI is InChI=1S/C39H52Cl2N20O5/c1-3-25-52-56-60(54-25)23-13-21(29(62)31(23)64)58-15-42-27-33(48-37(40)50-35(27)58)44-17-5-9-19(10-6-17)46-39(66)47-20-11-7-18(8-12-20)45-34-28-36(51-38(41)49-34)59(16-43-28)22-14-24(32(65)30(22)63)61-55-26(4-2)53-57-61/h15-24,29-32,62-65H,3-14H2,1-2H3,(H,44,48,50)(H,45,49,51)(H2,46,47,66)/t17?,18?,19?,20?,21-,22-,23+,24+,29+,30+,31-,32-/m1/s1.

What are the key properties of 1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea?

1,3-bis[4-[[2-chloro-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea has a molecular weight of 951.89 g/mol, XLogP of 1.63, 12 rotatable bonds, 8 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)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 59418919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).