bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C44H58F2N6O18P2 — CID 160876505

IUPACbis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CC(C)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/2C21H29FN3O7P.2CO2/c2*1-13(2)14(3)24-33(29,32-15-8-6-5-7-9-15)30-12-16-18(27)21(4,22)19(31-16)25-11-10-17(26)23-20(25)28;2*2-1-3/h2*5-11,13-14,16,18-19,27H,12H2,1-4H3,(H,24,29)(H,23,26,28);;/t14-,16+,18+,19+,21+,33?;14-,16+,18+,19+,21+,33-;;/m00../s1
InChIKeySMLSLBLSTGGCLB-IIJYFOJVSA-N
MW1058.92 g/mol
LogP3.55
Rot. Bonds18

About bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 160876505) has the molecular formula C44H58F2N6O18P2 and a molecular weight of 1058.92 g/mol. Its IUPAC name is bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Namebis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID160876505
Molecular FormulaC44H58F2N6O18P2
Molecular Weight1058.92 g/mol
Exact Mass1058.33
IUPAC Namebis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CC(C)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/2C21H29FN3O7P.2CO2/c2*1-13(2)14(3)24-33(29,32-15-8-6-5-7-9-15)30-12-16-18(27)21(4,22)19(31-16)25-11-10-17(26)23-20(25)28;2*2-1-3/h2*5-11,13-14,16,18-19,27H,12H2,1-4H3,(H,24,29)(H,23,26,28);;/t14-,16+,18+,19+,21+,33?;14-,16+,18+,19+,21+,33-;;/m00../s1
InChIKeySMLSLBLSTGGCLB-IIJYFOJVSA-N
XLogP3.55
TPSA332.04 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.92
LogP ≤ 53.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118918760
S-methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanethioate
CID 118221365
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152845633
propan-2-yl (2R)-2-[[[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 178184277
(2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid
CID 134218948
2-fluoroethyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25096318
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59585155
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1,2-tetradeuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59585154
(2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoic acid
CID 123196999
(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoic acid
CID 123476941
cyclobutyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138556340
cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142418836

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 160876505) is bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is CC(C)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CC(C)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SMLSLBLSTGGCLB-IIJYFOJVSA-N. The full InChI is InChI=1S/2C21H29FN3O7P.2CO2/c2*1-13(2)14(3)24-33(29,32-15-8-6-5-7-9-15)30-12-16-18(27)21(4,22)19(31-16)25-11-10-17(26)23-20(25)28;2*2-1-3/h2*5-11,13-14,16,18-19,27H,12H2,1-4H3,(H,24,29)(H,23,26,28);;/t14-,16+,18+,19+,21+,33?;14-,16+,18+,19+,21+,33-;;/m00../s1.
What are the key properties of bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 1058.92 g/mol, XLogP of 3.55, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 160876505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).