[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

C27H48N9O17P3 — CID 89252666

About [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 89252666) has the molecular formula C27H48N9O17P3 and a molecular weight of 863.65 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
• PubChem CID: 89252666
• Molecular Formula: C27H48N9O17P3
• Molecular Weight: 863.65 g/mol
• Exact Mass: 863.24
• IUPAC Name: [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCC(=O)C[C@@H](N)CCCN
• InChI: InChI=1S/C27H48N9O17P3/c1-27(2,22(40)25(41)32-9-6-18(38)31-8-5-16(37)10-15(29)4-3-7-28)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(39)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-15,17,20-22,26,39-40H,3-12,28-29H2,1-2H3,(H,31,38)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t15-,17?,20?,21?,22?,26?/m0/s1
• InChIKey: CRJGGMZNULZSCT-GHULMRTDSA-N
• XLogP: -2.18
• TPSA: 415.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.65
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

The IUPAC name of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 89252666) is [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.

What is the SMILES notation for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

The canonical SMILES for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCC(=O)C[C@@H](N)CCCN.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

The InChIKey is CRJGGMZNULZSCT-GHULMRTDSA-N. The full InChI is InChI=1S/C27H48N9O17P3/c1-27(2,22(40)25(41)32-9-6-18(38)31-8-5-16(37)10-15(29)4-3-7-28)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(39)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-15,17,20-22,26,39-40H,3-12,28-29H2,1-2H3,(H,31,38)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t15-,17?,20?,21?,22?,26?/m0/s1.

What are the key properties of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?

[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 863.65 g/mol, XLogP of -2.18, 24 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[[(5S)-5,8-diamino-3-oxooctyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 89252666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).