(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C39H58N22O7 — CID 24878385

About (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 24878385) has the molecular formula C39H58N22O7 and a molecular weight of 947.04 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 24878385
• Molecular Formula: C39H58N22O7
• Molecular Weight: 947.04 g/mol
• Exact Mass: 946.49
• IUPAC Name: (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(O)CNc5nc(N6CC[C@@H](N(C)C)C6)nc6c5ncn6[C@@H]5O[C@H](c6nnn(CC)n6)[C@@H](O)[C@H]5O)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C39H58N22O7/c1-7-60-50-32(48-52-60)28-24(63)26(65)36(67-28)58-17-42-22-30(44-38(46-34(22)58)56-11-9-19(15-56)54(3)4)40-13-21(62)14-41-31-23-35(47-39(45-31)57-12-10-20(16-57)55(5)6)59(18-43-23)37-27(66)25(64)29(68-37)33-49-53-61(8-2)51-33/h17-21,24-29,36-37,62-66H,7-16H2,1-6H3,(H,40,44,46)(H,41,45,47)/t19-,20-,24+,25+,26-,27-,28+,29+,36-,37-/m1/s1
• InChIKey: LSINJBHSOMRYOB-ZCYNFKOHSA-N
• XLogP: -2.87
• TPSA: 331.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.04
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 24878385) is (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(O)CNc5nc(N6CC[C@@H](N(C)C)C6)nc6c5ncn6[C@@H]5O[C@H](c6nnn(CC)n6)[C@@H](O)[C@H]5O)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is LSINJBHSOMRYOB-ZCYNFKOHSA-N. The full InChI is InChI=1S/C39H58N22O7/c1-7-60-50-32(48-52-60)28-24(63)26(65)36(67-28)58-17-42-22-30(44-38(46-34(22)58)56-11-9-19(15-56)54(3)4)40-13-21(62)14-41-31-23-35(47-39(45-31)57-12-10-20(16-57)55(5)6)59(18-43-23)37-27(66)25(64)29(68-37)33-49-53-61(8-2)51-33/h17-21,24-29,36-37,62-66H,7-16H2,1-6H3,(H,40,44,46)(H,41,45,47)/t19-,20-,24+,25+,26-,27-,28+,29+,36-,37-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 947.04 g/mol, XLogP of -2.87, 16 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 24878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).