[[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate

C41H46N12O15P2 — CID 16738878

About [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate

[[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (PubChem CID 16738878) has the molecular formula C41H46N12O15P2 and a molecular weight of 1008.84 g/mol. Its IUPAC name is [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• PubChem CID: 16738878
• Molecular Formula: C41H46N12O15P2
• Molecular Weight: 1008.84 g/mol
• Exact Mass: 1008.27
• IUPAC Name: [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)NCC)ncnc43)[C@@H]3OC(c4ccccc4)O[C@@H]32)[C@@H]2OC(c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C41H46N12O15P2/c1-3-42-40(54)50-33-27-35(46-18-44-33)52(20-48-27)15-24-29-30(65-38(64-29)22-11-7-5-8-12-22)25(62-24)16-60-69(56,57)68-70(58,59)61-17-26-31-32(67-39(66-31)23-13-9-6-10-14-23)37(63-26)53-21-49-28-34(45-19-47-36(28)53)51-41(55)43-4-2/h5-14,18-21,24-26,29-32,37-39H,3-4,15-17H2,1-2H3,(H,56,57)(H,58,59)(H2,42,44,46,50,54)(H2,43,45,47,51,55)/t24-,25+,26-,29-,30+,31-,32-,37-,38?,39?/m1/s1
• InChIKey: SHTLSMJPMISALX-DBUYCFIISA-N
• XLogP: 3.83
• TPSA: 327.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.84
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The IUPAC name of [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (CID 16738878) is [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is CCNC(=O)Nc1ncnc2c1ncn2C[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)NCC)ncnc43)[C@@H]3OC(c4ccccc4)O[C@@H]32)[C@@H]2OC(c3ccccc3)O[C@@H]21.

What is the InChIKey of [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The InChIKey is SHTLSMJPMISALX-DBUYCFIISA-N. The full InChI is InChI=1S/C41H46N12O15P2/c1-3-42-40(54)50-33-27-35(46-18-44-33)52(20-48-27)15-24-29-30(65-38(64-29)22-11-7-5-8-12-22)25(62-24)16-60-69(56,57)68-70(58,59)61-17-26-31-32(67-39(66-31)23-13-9-6-10-14-23)37(63-26)53-21-49-28-34(45-19-47-36(28)53)51-41(55)43-4-2/h5-14,18-21,24-26,29-32,37-39H,3-4,15-17H2,1-2H3,(H,56,57)(H,58,59)(H2,42,44,46,50,54)(H2,43,45,47,51,55)/t24-,25+,26-,29-,30+,31-,32-,37-,38?,39?/m1/s1.

What are the key properties of [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

[[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate has a molecular weight of 1008.84 g/mol, XLogP of 3.83, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is sourced from PubChem (CID 16738878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).