1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

C10H14N3O6PS — CID 121399815

IUPAC1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCSP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)C2O1
InChIInChI=1S/C10H14N3O6PS/c1-21-20(16)17-4-5-8(19-20)7(14)9(18-5)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)/t5-,7?,8?,9-,20?/m1/s1
InChIKeyMDZGENCUKAJROX-YBMZJZAHSA-N
MW335.28 g/mol
LogP-0.03
Rot. Bonds2

About 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 121399815) has the molecular formula C10H14N3O6PS and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
PubChem CID121399815
Molecular FormulaC10H14N3O6PS
Molecular Weight335.28 g/mol
Exact Mass335.03
IUPAC Name1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCSP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)C2O1
InChIInChI=1S/C10H14N3O6PS/c1-21-20(16)17-4-5-8(19-20)7(14)9(18-5)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)/t5-,7?,8?,9-,20?/m1/s1
InChIKeyMDZGENCUKAJROX-YBMZJZAHSA-N
XLogP-0.03
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one with MolForge

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Related Compounds

1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 138388142
1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one
CID 11514783
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162649682
1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 129404036
2-amino-9-[(1S,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-12-methylsulfanyl-3-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 163950631
4-amino-1-(7-methyl-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidin-2-one
CID 123973743
1-[(4aR,6R,7R,8R,9R,9aS)-7,8,9-trihydroxy-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-6-yl]-4-aminopyrimidin-2-one
CID 58940489
1-[(1S,6R,10S,15S,17R,18S,19R,24R,26R,27R)-26-(4-amino-2-oxopyrimidin-1-yl)-17-(6-aminopurin-9-yl)-3,9,12,18,21,27-hexahydroxy-3,12,21-trioxo-2,4,7,11,13,16,20,22,25-nonaoxa-3λ5,12λ5,21λ5-triphosphatetracyclo[22.3.0.06,10.015,19]heptacosan-8-yl]pyrimidine-2,4-dione
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[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985368
1-[(2R,3R,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 91488431
CID 123903182
CID 123903182
4-amino-1-[3-hydroxy-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10407916

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (CID 121399815) is 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is CSP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)C2O1.
What is the InChIKey of 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The InChIKey is MDZGENCUKAJROX-YBMZJZAHSA-N. The full InChI is InChI=1S/C10H14N3O6PS/c1-21-20(16)17-4-5-8(19-20)7(14)9(18-5)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)/t5-,7?,8?,9-,20?/m1/s1.
What are the key properties of 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one has a molecular weight of 335.28 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 121399815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).