(2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate

C20H29N7O12P2-2 — CID 59812538

About (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate

(2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate (PubChem CID 59812538) has the molecular formula C20H29N7O12P2-2 and a molecular weight of 621.44 g/mol. Its IUPAC name is (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate.

Molecular Properties

• Compound Name: (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
• PubChem CID: 59812538
• Molecular Formula: C20H29N7O12P2-2
• Molecular Weight: 621.44 g/mol
• Exact Mass: 621.14
• IUPAC Name: (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])CC2CCNC(C(=O)O)C2)C(O)[C@@H]1O
• InChI: InChI=1S/C20H31N7O12P2/c1-2-21-20(32)26-16-13-17(24-8-23-16)27(9-25-13)18-15(29)14(28)12(38-18)6-37-41(35,36)39-40(33,34)7-10-3-4-22-11(5-10)19(30)31/h8-12,14-15,18,22,28-29H,2-7H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H2,21,23,24,26,32)/p-2/t10?,11?,12-,14?,15+,18-/m1/s1
• InChIKey: ANIBRKADORWXJG-XTSKKHIESA-L
• XLogP: -1.91
• TPSA: 282.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.44
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?

The IUPAC name of (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate (CID 59812538) is (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate.

What is the SMILES notation for (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?

The canonical SMILES for (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])CC2CCNC(C(=O)O)C2)C(O)[C@@H]1O.

What is the InChIKey of (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?

The InChIKey is ANIBRKADORWXJG-XTSKKHIESA-L. The full InChI is InChI=1S/C20H31N7O12P2/c1-2-21-20(32)26-16-13-17(24-8-23-16)27(9-25-13)18-15(29)14(28)12(38-18)6-37-41(35,36)39-40(33,34)7-10-3-4-22-11(5-10)19(30)31/h8-12,14-15,18,22,28-29H,2-7H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H2,21,23,24,26,32)/p-2/t10?,11?,12-,14?,15+,18-/m1/s1.

What are the key properties of (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?

(2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate has a molecular weight of 621.44 g/mol, XLogP of -1.91, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2-carboxypiperidin-4-yl)methyl-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate is sourced from PubChem (CID 59812538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).