propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C18H25ClN5O7P — CID 150790801

IUPACpropan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](C)CCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)C[C@@H]2O1
InChIInChI=1S/C18H25ClN5O7P/c1-9(2)29-17(25)10(3)4-5-27-32(26)28-7-12-11(31-32)6-13(30-12)24-8-21-14-15(20)22-18(19)23-16(14)24/h8-13H,4-7H2,1-3H3,(H2,20,22,23)/t10-,11-,12+,13+,32-/m0/s1
InChIKeyKDUSHTQFFRYVCQ-XHYJZXCHSA-N
MW489.85 g/mol
LogP2.87
Rot. Bonds7

About propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 150790801) has the molecular formula C18H25ClN5O7P and a molecular weight of 489.85 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
PubChem CID150790801
Molecular FormulaC18H25ClN5O7P
Molecular Weight489.85 g/mol
Exact Mass489.12
IUPAC Namepropan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](C)CCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)C[C@@H]2O1
InChIInChI=1S/C18H25ClN5O7P/c1-9(2)29-17(25)10(3)4-5-27-32(26)28-7-12-11(31-32)6-13(30-12)24-8-21-14-15(20)22-18(19)23-16(14)24/h8-13H,4-7H2,1-3H3,(H2,20,22,23)/t10-,11-,12+,13+,32-/m0/s1
InChIKeyKDUSHTQFFRYVCQ-XHYJZXCHSA-N
XLogP2.87
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.85
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate with MolForge

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Related Compounds

propan-2-yl 4-[[(4aR,6R,7aS)-6-(4,5-dimethyl-2-oxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 170116400
propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 146671251
9-[(6R,8R,10R,15R,17R)-17-(6-amino-2-chloropurin-9-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-chloropurin-6-amine
CID 170925934
2-[[(4aR,6R,7R)-6-(6-amino-2-chloropurin-9-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetic acid
CID 118550416
2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 166570883
9-[(6aS,8S,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-chloropurin-6-amine
CID 10506333
ethyl (2R)-4-[[(2S,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 134534447
ethyl (2R)-4-[[(2R,4aS,6S,7aR)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150313215
9-[(1S,10S)-17-(6-amino-2-chloropurin-9-yl)-3,12-dihydroxy-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 138751048
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
4-[[(2S,4aR,6R,7S,7aS)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoic acid
CID 156564754
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 150790801) is propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is CC(C)OC(=O)[C@@H](C)CCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)C[C@@H]2O1.
What is the InChIKey of propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The InChIKey is KDUSHTQFFRYVCQ-XHYJZXCHSA-N. The full InChI is InChI=1S/C18H25ClN5O7P/c1-9(2)29-17(25)10(3)4-5-27-32(26)28-7-12-11(31-32)6-13(30-12)24-8-21-14-15(20)22-18(19)23-16(14)24/h8-13H,4-7H2,1-3H3,(H2,20,22,23)/t10-,11-,12+,13+,32-/m0/s1.
What are the key properties of propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 489.85 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 150790801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).