[(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane

C95H151IN4O41P2 — CID 157203113

About [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane

[(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane (PubChem CID 157203113) has the molecular formula C95H151IN4O41P2 and a molecular weight of 2194.09 g/mol. Its IUPAC name is [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane.

Molecular Properties

• Compound Name: [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane
• PubChem CID: 157203113
• Molecular Formula: C95H151IN4O41P2
• Molecular Weight: 2194.09 g/mol
• Exact Mass: 2192.84
• IUPAC Name: [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane
• SMILES: CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O)C(NC(=O)C[C@H](C)CC)[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O)C(NC(=O)C[C@H](O)CC)[C@@H](OC(=O)C[C@H](O)CC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.CI
• InChI: InChI=1S/C56H83N2O19P.C38H65N2O22P.CH3I/c1-10-34(7)25-44(59)57-50-52(75-48(63)26-35(8)11-2)36(9)42(73-55(50)65)33-68-56-51(58-45(60)27-40(12-3)71-46(61)14-5)54(76-49(64)28-41(13-4)72-47(62)15-6)53(43(74-56)32-67-29-37-21-17-16-18-22-37)77-78(66)69-30-38-23-19-20-24-39(38)31-70-78;1-7-19(42)13-25(44)39-31-35(60-29(48)14-20(43)8-2)33(50)24(58-37(31)51)18-55-38-32(40-26(45)15-21(9-3)56-27(46)11-5)36(34(23(17-41)59-38)62-63(52,53)54)61-30(49)16-22(10-4)57-28(47)12-6;1-2/h16-24,34-36,40-43,50-56,65H,10-15,25-33H2,1-9H3,(H,57,59)(H,58,60);19-24,31-38,41-43,50-51H,7-18H2,1-6H3,(H,39,44)(H,40,45)(H2,52,53,54);1H3/t34-,35-,36-,40-,41-,42?,43?,50?,51?,52+,53-,54-,55?,56-;19-,20-,21-,22-,23?,24?,31?,32?,33-,34-,35-,36-,37?,38-;/m11./s1
• InChIKey: ARALTKYKXHMIGI-RRSGCPTISA-N
• XLogP: 7.13
• TPSA: 624.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 55
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.09
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane?

The IUPAC name of [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane (CID 157203113) is [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane.

What is the SMILES notation for [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane?

The canonical SMILES for [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane is CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O)C(NC(=O)C[C@H](C)CC)[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.CCC(=O)O[C@H](CC)CC(=O)NC1[C@H](OCC2OC(O)C(NC(=O)C[C@H](O)CC)[C@@H](OC(=O)C[C@H](O)CC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CC)OC(=O)CC.CI.

What is the InChIKey of [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane?

The InChIKey is ARALTKYKXHMIGI-RRSGCPTISA-N. The full InChI is InChI=1S/C56H83N2O19P.C38H65N2O22P.CH3I/c1-10-34(7)25-44(59)57-50-52(75-48(63)26-35(8)11-2)36(9)42(73-55(50)65)33-68-56-51(58-45(60)27-40(12-3)71-46(61)14-5)54(76-49(64)28-41(13-4)72-47(62)15-6)53(43(74-56)32-67-29-37-21-17-16-18-22-37)77-78(66)69-30-38-23-19-20-24-39(38)31-70-78;1-7-19(42)13-25(44)39-31-35(60-29(48)14-20(43)8-2)33(50)24(58-37(31)51)18-55-38-32(40-26(45)15-21(9-3)56-27(46)11-5)36(34(23(17-41)59-38)62-63(52,53)54)61-30(49)16-22(10-4)57-28(47)12-6;1-2/h16-24,34-36,40-43,50-56,65H,10-15,25-33H2,1-9H3,(H,57,59)(H,58,60);19-24,31-38,41-43,50-51H,7-18H2,1-6H3,(H,39,44)(H,40,45)(H2,52,53,54);1H3/t34-,35-,36-,40-,41-,42?,43?,50?,51?,52+,53-,54-,55?,56-;19-,20-,21-,22-,23?,24?,31?,32?,33-,34-,35-,36-,37?,38-;/m11./s1.

What are the key properties of [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane?

[(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane has a molecular weight of 2194.09 g/mol, XLogP of 7.13, 55 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-2,5-dihydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3R)-3-hydroxypentanoate;[(4S,5S)-2-hydroxy-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]-6-[[(2R,4R,5S)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-propanoyloxypentanoyl]amino]-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]oxan-4-yl] (3R)-3-methylpentanoate;iodomethane is sourced from PubChem (CID 157203113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).