hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate

C33H56N7O6P — CID 167013840

IUPAChexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCCCCCCOC(=O)[C@@]1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@]2(C(=O)OCCCCCC)C[C@H]2CC)CC1CC
InChIInChI=1S/C33H56N7O6P/c1-6-10-12-14-16-44-30(41)32(18-25(32)8-3)38-47(43,39-33(19-26(33)9-4)31(42)45-17-15-13-11-7-2)23-46-24(5)20-40-22-37-27-28(34)35-21-36-29(27)40/h21-22,24-26H,6-20,23H2,1-5H3,(H2,34,35,36)(H2,38,39,43)/t24-,25-,26?,32-,33-,47?/m1/s1
InChIKeyRJJGQYZQCHYPFI-HWZVPMEESA-N
MW677.83 g/mol
LogP5.73
Rot. Bonds23

About hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate

hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 167013840) has the molecular formula C33H56N7O6P and a molecular weight of 677.83 g/mol. Its IUPAC name is hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namehexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate
PubChem CID167013840
Molecular FormulaC33H56N7O6P
Molecular Weight677.83 g/mol
Exact Mass677.40
IUPAC Namehexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCCCCCCOC(=O)[C@@]1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@]2(C(=O)OCCCCCC)C[C@H]2CC)CC1CC
InChIInChI=1S/C33H56N7O6P/c1-6-10-12-14-16-44-30(41)32(18-25(32)8-3)38-47(43,39-33(19-26(33)9-4)31(42)45-17-15-13-11-7-2)23-46-24(5)20-40-22-37-27-28(34)35-21-36-29(27)40/h21-22,24-26H,6-20,23H2,1-5H3,(H2,34,35,36)(H2,38,39,43)/t24-,25-,26?,32-,33-,47?/m1/s1
InChIKeyRJJGQYZQCHYPFI-HWZVPMEESA-N
XLogP5.73
TPSA172.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate?
The IUPAC name of hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate (CID 167013840) is hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate?
The canonical SMILES for hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate is CCCCCCOC(=O)[C@@]1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@]2(C(=O)OCCCCCC)C[C@H]2CC)CC1CC.
What is the InChIKey of hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate?
The InChIKey is RJJGQYZQCHYPFI-HWZVPMEESA-N. The full InChI is InChI=1S/C33H56N7O6P/c1-6-10-12-14-16-44-30(41)32(18-25(32)8-3)38-47(43,39-33(19-26(33)9-4)31(42)45-17-15-13-11-7-2)23-46-24(5)20-40-22-37-27-28(34)35-21-36-29(27)40/h21-22,24-26H,6-20,23H2,1-5H3,(H2,34,35,36)(H2,38,39,43)/t24-,25-,26?,32-,33-,47?/m1/s1.
What are the key properties of hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate?
hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 677.83 g/mol, XLogP of 5.73, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 167013840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).