sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane

C128H243N18NaO29P4 — CID 158329904

IUPACsodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CC)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CC)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])CC.CC[C@@H](O)Cn1ccc(N)nc1=O.CC[C@@H](O)Cn1ccc(N)nc1=O.CC[C@@H]1CO1.Nc1ccnc(=O)[nH]1.[Na+]
InChIInChI=1S/2C28H54N3O6P.C27H52N3O7P.C21H45O4P.2C8H13N3O2.C4H5N3O.C4H8O.Na/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-22-18-23-37-38(33,34)25-36-26(4-2)24-31-20-19-27(29)30-28(31)32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21-25-26(22,23)4-2;2*1-2-6(12)5-11-4-3-7(9)10-8(11)13;5-3-1-2-6-4(8)7-3;1-2-4-3-5-4;/h2*19-20,26H,3-18,21-25H2,1-2H3,(H,33,34)(H2,29,30,32);17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32);3-21H2,1-2H3,(H,22,23);2*3-4,6,12H,2,5H2,1H3,(H2,9,10,13);1-2H,(H3,5,6,7,8);4H,2-3H2,1H3;/q;;;;;;;;+1/p-1/t2*26-;25-;;2*6-;;4-;/m110.11.1./s1
InChIKeyIPEIAPYNRUWRRZ-SOGOMBKXSA-M
MW2645.33 g/mol
LogP21.40
Rot. Bonds106

About sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane

sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane (PubChem CID 158329904) has the molecular formula C128H243N18NaO29P4 and a molecular weight of 2645.33 g/mol. Its IUPAC name is sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane.

Molecular Properties

Compound Namesodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane
PubChem CID158329904
Molecular FormulaC128H243N18NaO29P4
Molecular Weight2645.33 g/mol
Exact Mass2643.69
IUPAC Namesodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CC)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CC)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])CC.CC[C@@H](O)Cn1ccc(N)nc1=O.CC[C@@H](O)Cn1ccc(N)nc1=O.CC[C@@H]1CO1.Nc1ccnc(=O)[nH]1.[Na+]
InChIInChI=1S/2C28H54N3O6P.C27H52N3O7P.C21H45O4P.2C8H13N3O2.C4H5N3O.C4H8O.Na/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-22-18-23-37-38(33,34)25-36-26(4-2)24-31-20-19-27(29)30-28(31)32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21-25-26(22,23)4-2;2*1-2-6(12)5-11-4-3-7(9)10-8(11)13;5-3-1-2-6-4(8)7-3;1-2-4-3-5-4;/h2*19-20,26H,3-18,21-25H2,1-2H3,(H,33,34)(H2,29,30,32);17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32);3-21H2,1-2H3,(H,22,23);2*3-4,6,12H,2,5H2,1H3,(H2,9,10,13);1-2H,(H3,5,6,7,8);4H,2-3H2,1H3;/q;;;;;;;;+1/p-1/t2*26-;25-;;2*6-;;4-;/m110.11.1./s1
InChIKeyIPEIAPYNRUWRRZ-SOGOMBKXSA-M
XLogP21.40
TPSA703.10 Ų
H-Bond Donors13
H-Bond Acceptors43
Rotatable Bonds106
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002645.33
LogP ≤ 521.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane?
The IUPAC name of sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane (CID 158329904) is sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane.
What is the SMILES notation for sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane?
The canonical SMILES for sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CC)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CC)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])CC.CC[C@@H](O)Cn1ccc(N)nc1=O.CC[C@@H](O)Cn1ccc(N)nc1=O.CC[C@@H]1CO1.Nc1ccnc(=O)[nH]1.[Na+].
What is the InChIKey of sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane?
The InChIKey is IPEIAPYNRUWRRZ-SOGOMBKXSA-M. The full InChI is InChI=1S/2C28H54N3O6P.C27H52N3O7P.C21H45O4P.2C8H13N3O2.C4H5N3O.C4H8O.Na/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-22-18-23-37-38(33,34)25-36-26(4-2)24-31-20-19-27(29)30-28(31)32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21-25-26(22,23)4-2;2*1-2-6(12)5-11-4-3-7(9)10-8(11)13;5-3-1-2-6-4(8)7-3;1-2-4-3-5-4;/h2*19-20,26H,3-18,21-25H2,1-2H3,(H,33,34)(H2,29,30,32);17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32);3-21H2,1-2H3,(H,22,23);2*3-4,6,12H,2,5H2,1H3,(H2,9,10,13);1-2H,(H3,5,6,7,8);4H,2-3H2,1H3;/q;;;;;;;;+1/p-1/t2*26-;25-;;2*6-;;4-;/m110.11.1./s1.
What are the key properties of sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane?
sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane has a molecular weight of 2645.33 g/mol, XLogP of 21.40, 106 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane is sourced from PubChem (CID 158329904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).