(2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol

C71H119N21O13P4 — CID 160647929

About (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 160647929) has the molecular formula C71H119N21O13P4 and a molecular weight of 1598.76 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol
• PubChem CID: 160647929
• Molecular Formula: C71H119N21O13P4
• Molecular Weight: 1598.76 g/mol
• Exact Mass: 1597.82
• IUPAC Name: (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol
• SMILES: C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCCCOCCCN)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H35N6O4P.C18H30N5O3P.C17H28N5O3P.C16H26N5O3P/c1-31(2,3)11-6-14-16(27)17(28)20(30-14)26-13-25-15-18(23-12-24-19(15)26)22-8-5-10-29-9-4-7-21;1-5-6-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(25)14(24)12(26-18)7-9-27(2,3)4;1-5-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(25-17)6-8-26(2,3)4;1-5-17-14-11-15(19-8-18-14)21(9-20-11)16-13(23)12(22)10(24-16)6-7-25(2,3)4/h12-14,16-17,20,27-28H,1,4-11,21H2,2-3H3,(H,22,23,24);10-12,14-15,18,24-25H,2,5-9H2,1,3-4H3,(H,19,20,21);9-11,13-14,17,23-24H,2,5-8H2,1,3-4H3,(H,18,19,20);8-10,12-13,16,22-23H,2,5-7H2,1,3-4H3,(H,17,18,19)/t14-,16-,17-,20-;12-,14-,15-,18-;11-,13-,14-,17-;10-,12-,13-,16-/m1111/s1
• InChIKey: RKANZAIJGJLQQI-WVZCCVJTSA-N
• XLogP: 4.81
• TPSA: 456.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.76
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol (CID 160647929) is (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol is C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCCCC)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c(NCCCOCCCN)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

The InChIKey is RKANZAIJGJLQQI-WVZCCVJTSA-N. The full InChI is InChI=1S/C20H35N6O4P.C18H30N5O3P.C17H28N5O3P.C16H26N5O3P/c1-31(2,3)11-6-14-16(27)17(28)20(30-14)26-13-25-15-18(23-12-24-19(15)26)22-8-5-10-29-9-4-7-21;1-5-6-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(25)14(24)12(26-18)7-9-27(2,3)4;1-5-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(25-17)6-8-26(2,3)4;1-5-17-14-11-15(19-8-18-14)21(9-20-11)16-13(23)12(22)10(24-16)6-7-25(2,3)4/h12-14,16-17,20,27-28H,1,4-11,21H2,2-3H3,(H,22,23,24);10-12,14-15,18,24-25H,2,5-9H2,1,3-4H3,(H,19,20,21);9-11,13-14,17,23-24H,2,5-8H2,1,3-4H3,(H,18,19,20);8-10,12-13,16,22-23H,2,5-7H2,1,3-4H3,(H,17,18,19)/t14-,16-,17-,20-;12-,14-,15-,18-;11-,13-,14-,17-;10-,12-,13-,16-/m1111/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 1598.76 g/mol, XLogP of 4.81, 33 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 160647929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).